BioLiP

PDB

BioLiP

PDB CCD ID:

FR4

Number of entries in BioLiP:

Chemical formula:

C25 H27 N5 O3

InChI:

InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

InChIKey:

GUYYFMCFEPDDFL-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
CACTVS 3.341	NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc23
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
CACTVS 3.341	NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4ccccc4)cc23
ACDLabs 10.04	O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4ccccc4

Name:

1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE;
1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPYL)AMINO]-1H-INDOL-1-YL}-1H-IMIDAZOLE-4-CARBOXAMIDE;
FR233624

ChEMBL:

CHEMBL338076

DrugBank:

DB07783

ZINC:

ZINC000012153009

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).