[125I]PrRP31   Click here for help

GtoPdb Ligand ID: 4022

Synonyms: [125I]-PrRP31
 Ligand is labelled  Ligand is radioactive
Compound class: Peptide
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 CSCCC(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)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCN=C(N)N)C(C)C)CCCN=C(N)N)C(CC)C)CCCN=C(N)N)CO)C)Cc1ccc(cc1)O)Cc1c[nH]c2c1cccc2)C)CC(=O)N)C(CC)C)CC(=O)O)C(O)C)CCCN=C(N)N)C(CC)C)CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(CO)N)CCCN=C(N)N)Cc1nc[nH]c1)CCCN=C(N)N)Cc1nc[nH]c1)CO
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChI InChI=1S/C160H252N56O42S/c1-14-79(6)121(148(252)198-102(40-27-56-183-160(174)175)152(256)214-57-29-43-114(214)146(250)209-120(78(4)5)147(251)186-71-116(224)191-96(36-23-52-179-156(166)167)131(235)199-103(126(163)230)61-86-31-18-17-19-32-86)208-117(225)72-185-130(234)95(35-22-51-178-155(164)165)193-142(246)110(74-218)206-128(232)82(9)189-137(241)104(62-87-44-46-91(222)47-45-87)201-138(242)105(63-88-68-184-94-34-21-20-33-92(88)94)200-127(231)83(10)190-144(248)112-41-28-58-215(112)153(257)109(66-115(162)223)205-150(254)123(81(8)16-3)211-141(245)108(67-119(228)229)203-145(249)113-42-30-59-216(113)154(258)125(85(12)221)213-135(239)99(39-26-55-182-159(172)173)197-149(253)122(80(7)15-2)210-136(240)100(48-49-118(226)227)195-133(237)101(50-60-259-13)196-143(247)111(75-219)207-140(244)106(64-89-69-176-76-187-89)202-132(236)97(37-24-53-180-157(168)169)194-139(243)107(65-90-70-177-77-188-90)204-151(255)124(84(11)220)212-134(238)98(38-25-54-181-158(170)171)192-129(233)93(161)73-217/h17-21,31-34,44-47,68-70,76-85,93,95-114,120-125,184,217-222H,14-16,22-30,35-43,48-67,71-75,161H2,1-13H3,(H2,162,223)(H2,163,230)(H,176,187)(H,177,188)(H,185,234)(H,186,251)(H,189,241)(H,190,248)(H,191,224)(H,192,233)(H,193,246)(H,194,243)(H,195,237)(H,196,247)(H,197,253)(H,198,252)(H,199,235)(H,200,231)(H,201,242)(H,202,236)(H,203,249)(H,204,255)(H,205,254)(H,206,232)(H,207,244)(H,208,225)(H,209,250)(H,210,240)(H,211,245)(H,212,238)(H,213,239)(H,226,227)(H,228,229)(H4,164,165,178)(H4,166,167,179)(H4,168,169,180)(H4,170,171,181)(H4,172,173,182)(H4,174,175,183)/t79-,80-,81-,82-,83-,84+,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,120-,121-,122-,123-,124-,125-/m0/s1
InChI Key ZHTVYIVYLQHJMI-YTSIKJBXSA-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/)

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Other Similar Sequences Click here for help
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[125I]PrRP-20 (human)
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