BioLiP

PDB

BioLiP

PDB CCD ID:

YJ1

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O2

InChI:

InChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-

InChIKey:

AEUGFQSECICIPH-SHTZXODSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN
OpenEye OEToolkits 2.0.7	Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN
ACDLabs 12.01	NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1
CACTVS 3.385	Cc1cccc2cc([nH]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN

Name:

N-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide

ChEMBL:

CHEMBL5074285

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).