β-endorphin   Click here for help

GtoPdb Ligand ID: 3722

Synonyms: β-end
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.

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Canonical SMILES NCCCCC(C(=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)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)CCC(=O)N)CCCCN)CCCCN)Cc1nc[nH]c1)C)CC(=O)N)CCCCN)C(CC)C)C(CC)C)C)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CO)CCC(=O)O)CCCCN)CO)CCC(=O)N)CC(C)C)CC(C)C)Cc1ccccc1
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC
InChI InChI=1S/C155H250N42O44S/c1-17-82(9)123(150(235)182-99(44-29-34-61-160)134(219)186-109(70-116(164)206)139(224)171-84(11)128(213)183-108(69-92-72-166-78-170-92)144(229)178-96(41-26-31-58-157)132(217)175-95(40-25-30-57-156)131(216)169-75-120(210)173-103(155(240)241)51-54-115(163)205)193-151(236)124(83(10)18-2)192-129(214)85(12)172-140(225)110(71-117(165)207)185-133(218)97(42-27-32-59-158)177-143(228)107(68-90-38-23-20-24-39-90)184-141(226)104(64-79(3)4)188-152(237)126(87(14)201)195-149(234)122(81(7)8)191-145(230)105(65-80(5)6)187-148(233)113-45-35-62-197(113)154(239)127(88(15)202)196-137(222)100(50-53-114(162)204)179-146(231)111(76-198)189-135(220)98(43-28-33-60-159)176-136(221)101(52-55-121(211)212)180-147(232)112(77-199)190-153(238)125(86(13)200)194-138(223)102(56-63-242-16)181-142(227)106(67-89-36-21-19-22-37-89)174-119(209)74-167-118(208)73-168-130(215)94(161)66-91-46-48-93(203)49-47-91/h19-24,36-39,46-49,72,78-88,94-113,122-127,198-203H,17-18,25-35,40-45,50-71,73-77,156-161H2,1-16H3,(H2,162,204)(H2,163,205)(H2,164,206)(H2,165,207)(H,166,170)(H,167,208)(H,168,215)(H,169,216)(H,171,224)(H,172,225)(H,173,210)(H,174,209)(H,175,217)(H,176,221)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,227)(H,182,235)(H,183,213)(H,184,226)(H,185,218)(H,186,219)(H,187,233)(H,188,237)(H,189,220)(H,190,238)(H,191,230)(H,192,214)(H,193,236)(H,194,223)(H,195,234)(H,196,222)(H,211,212)(H,240,241)/t82-,83-,84-,85-,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-,127-/m0/s1
InChI Key HQALISCIMNBRAE-XJTHNYJFSA-N

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Related Sequences Click here for help
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