BioLiP

PDB

BioLiP

PDB CCD ID:

D4Z

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O

InChI:

InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1

InChIKey:

AQEDGKFVSWOMSY-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4
CACTVS 3.385	NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4
CACTVS 3.385	NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4

Name:

2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

ChEMBL:

CHEMBL4096683

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).