BigLEN   Click here for help

GtoPdb Ligand ID: 6704

Synonyms: b-LEN | Big LEN | SAAS CT(25-40)
Compound class: Endogenous peptide in human, mouse or rat
Comment: Naturally-occuring fragment of the endogenous peptide ProSAAS.
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)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)CC(C)C)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)C)C)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)N)CCC(=O)O)CC(=O)N)CO
Isomeric SMILES CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChI InChI=1S/C76H128N24O23/c1-37(2)31-42(77)60(108)89-46(22-24-58(105)106)64(112)93-48(34-57(79)104)66(114)95-50(35-101)67(115)96-51(36-102)72(120)98-28-12-18-53(98)69(117)91-45(21-23-56(78)103)61(109)87-41(8)70(118)97-27-11-17-52(97)68(116)86-40(7)59(107)88-43(15-9-25-84-75(80)81)62(110)90-44(16-10-26-85-76(82)83)63(111)92-47(32-38(3)4)65(113)94-49(33-39(5)6)71(119)99-29-13-19-54(99)73(121)100-30-14-20-55(100)74(122)123/h37-55,101-102H,9-36,77H2,1-8H3,(H2,78,103)(H2,79,104)(H,86,116)(H,87,109)(H,88,107)(H,89,108)(H,90,110)(H,91,117)(H,92,111)(H,93,112)(H,94,113)(H,95,114)(H,96,115)(H,105,106)(H,122,123)(H4,80,81,84)(H4,82,83,85)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
InChI Key IPOOBASOJFKEAK-GTJGPZIJSA-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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