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

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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/)
Classification Click here for help
Compound class Endogenous peptide in human, mouse or rat
Synonyms Click here for help
b-LEN | Big LEN | SAAS CT(25-40)
Gene/Precursor Click here for help
Gene symbol Gene name Species Precursor protein name Synonyms
Pcsk1n proprotein convertase subtilisin/kexin type 1 inhibitor Mouse ProSAAS basic protein IA-4, MGC:19107, Pan3, proSAAS
Database Links Click here for help
Ensembl Gene ENSMUSG00000039278 (Mm)
Entrez Gene 30052 (Mm)
GtoPdb PubChem SID 178103315
PubChem CID 131648251
Search Google for chemical match using the InChIKey IPOOBASOJFKEAK-GTJGPZIJSA-N
Search Google for chemicals with the same backbone IPOOBASOJFKEAK
UniChem Compound Search for chemical match using the InChIKey IPOOBASOJFKEAK-GTJGPZIJSA-N
UniChem Connectivity Search for chemical match using the InChIKey IPOOBASOJFKEAK-GTJGPZIJSA-N
UniProtKB Q9QXV0 (Mm)

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MedChemExpress
BigLEN(rat) (links to external site)
Cat. No. HY-P2155