BioLiP

PDB

BioLiP

PDB CCD ID:

9QU

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O

InChI:

InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+

InChIKey:

HLHNFJNSQZZUNW-MAEOIBBWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CNCc1[nH]c2ccccc2c1)N[C@@H]3CC[C@@H](CC3)c4[nH]c5ccccc5n4
ACDLabs 12.01	O=C(CNCc1cc2ccccc2[NH]1)NC1CCC(CC1)c1nc2ccccc2[NH]1
CACTVS 3.385	O=C(CNCc1[nH]c2ccccc2c1)N[CH]3CC[CH](CC3)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cc([nH]2)CNCC(=O)NC3CCC(CC3)c4[nH]c5ccccc5n4

Name:

N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide

ChEMBL:

CHEMBL5177469

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).