saralasin   Click here for help

GtoPdb Ligand ID: 598

Synonyms: P-113
Comment: As with many peptide molecules there is variation in the representation of the chirality of saralasin. The structure shown here does not specify stereochemistry and is the same as that shown in the PubChem entry linked to above.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CNCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
Isomeric SMILES CNCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCN=C(N)N
InChI InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)
InChI Key PFGWGEPQIUAZME-UHFFFAOYSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
2-[[1-[2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[(2-methylaminoacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
International Nonproprietary Names Click here for help
INN number INN
3484 saralasin
Synonyms Click here for help
P-113
Database Links Click here for help
CAS Registry No. 34273-10-4 (source: Scifinder)
ChEMBL Ligand CHEMBL356431
GtoPdb PubChem SID 135652450
PubChem CID 36736
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Wikipedia Saralasin