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PTHrP-(107-139)   Click here for help

GtoPdb Ligand ID: 3718

Synonyms: osteostatin (mouse) | parathyroid hormone-related peptide 107-139 | PTHrP (107-139)
Compound class: Endogenous peptide in human, mouse or rat
Species: Mouse
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES OCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)CC(C)C)CO)CCC(=O)O)CC(C)C)CO)C(O)C)CCCN=C(N)N)CO)C(O)C)Cc1c[nH]cn1)CC(C)C)CC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)N)CCCN=C(N)N)CO)C)CO)C)C
Isomeric SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChI InChI=1S/C144H233N43O48/c1-65(2)47-86(162-104(198)57-157-115(208)94(58-188)175-114(207)71(12)159-112(205)70(11)161-134(227)109(74(15)195)183-128(221)99(63-193)178-132(225)103-35-26-45-186(103)139(232)92(52-77-55-156-80-28-19-18-27-79(77)80)172-113(206)72(13)160-124(217)95(59-189)176-116(209)81(29-20-40-153-142(146)147)165-133(226)108(145)73(14)194)119(212)168-87(48-66(3)4)120(213)164-83(36-38-105(199)200)117(210)173-93(54-107(203)204)140(233)187-46-25-33-101(187)130(223)174-91(51-69(9)10)138(231)185-44-24-32-100(185)129(222)171-90(53-78-56-152-64-158-78)123(216)182-111(76(17)197)136(229)179-97(61-191)125(218)163-82(30-21-41-154-143(148)149)118(211)181-110(75(16)196)135(228)180-98(62-192)127(220)169-88(49-67(5)6)121(214)166-84(37-39-106(201)202)137(230)184-43-23-34-102(184)131(224)177-96(60-190)126(219)170-89(50-68(7)8)122(215)167-85(141(234)235)31-22-42-155-144(150)151/h18-19,27-28,55-56,64-76,81-103,108-111,156,188-197H,20-26,29-54,57-63,145H2,1-17H3,(H,152,158)(H,157,208)(H,159,205)(H,160,217)(H,161,227)(H,162,198)(H,163,218)(H,164,213)(H,165,226)(H,166,214)(H,167,215)(H,168,212)(H,169,220)(H,170,219)(H,171,222)(H,172,206)(H,173,210)(H,174,223)(H,175,207)(H,176,209)(H,177,224)(H,178,225)(H,179,229)(H,180,228)(H,181,211)(H,182,216)(H,183,221)(H,199,200)(H,201,202)(H,203,204)(H,234,235)(H4,146,147,153)(H4,148,149,154)(H4,150,151,155)/t70-,71-,72-,73+,74+,75+,76+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,108-,109-,110-,111-/m0/s1
InChI Key KEZYYGMSXINOCO-DIOZNAPMSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Peptide Sequence Click here for help
TRSAWPSTAASGLLEDPLPHTSRTSLEPSLR
Thr-Arg-Ser-Ala-Trp-Pro-Ser-Thr-Ala-Ala-Ser-Gly-Leu-Leu-Glu-Asp-Pro-Leu-Pro-His-Thr-Ser-Arg-Thr-Ser-Leu-Glu-Pro-Ser-Leu-Arg
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel