M372049   Click here for help

GtoPdb Ligand ID: 5020

Synonyms: M 372049 | M-372049
Compound class: Peptide or derivative
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 CCC(C(N1CCC(C1=O)NC(=O)Cc1ccc(cc1)NC(=O)c1cnc2c(n1)cccc2)C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)CCCNC(=N)N)CC(=O)O)C
Isomeric SMILES CC[C@@H]([C@H](N1CC[C@H](C1=O)NC(=O)Cc1ccc(cc1)NC(=O)c1cnc2c(n1)cccc2)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)CCCNC(=N)N)CC(=O)O)C
InChI InChI=1S/C43H58N12O9/c1-5-23(3)35(37(44)59)54-38(60)29(12-9-18-47-43(45)46)52-39(61)31(21-34(57)58)53-41(63)36(24(4)6-2)55-19-17-30(42(55)64)51-33(56)20-25-13-15-26(16-14-25)49-40(62)32-22-48-27-10-7-8-11-28(27)50-32/h7-8,10-11,13-16,22-24,29-31,35-36H,5-6,9,12,17-21H2,1-4H3,(H2,44,59)(H,49,62)(H,51,56)(H,52,61)(H,53,63)(H,54,60)(H,57,58)(H4,45,46,47)/t23-,24-,29+,30+,31-,35-,36-/m0/s1
InChI Key VINFYKMOVBYUSF-ZCWPROOASA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(3S)-3-{[(1R)-4-carbamimidamido-1-{[(1S,2S)-1-carbamoyl-2-methylbutyl]carbamoyl}butyl]carbamoyl}-3-[(2S,3S)-3-methyl-2-[(3R)-2-oxo-3-{2-[4-(quinoxaline-2-amido)phenyl]acetamido}pyrrolidin-1-yl]pentanamido]propanoic acid
Synonyms Click here for help
M 372049 | M-372049
Database Links Click here for help
GtoPdb PubChem SID 178101717
PubChem CID 59787819
Search Google for chemical match using the InChIKey VINFYKMOVBYUSF-ZCWPROOASA-N
Search Google for chemicals with the same backbone VINFYKMOVBYUSF
UniChem Compound Search for chemical match using the InChIKey VINFYKMOVBYUSF-ZCWPROOASA-N
UniChem Connectivity Search for chemical match using the InChIKey VINFYKMOVBYUSF-ZCWPROOASA-N