BioLiP

PDB

BioLiP

PDB CCD ID:

288

Number of entries in BioLiP:

Chemical formula:

C18 H24 Cl N3 O3

InChI:

InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1

InChIKey:

VXABTOCIIZSEPD-QGZVFWFLSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)CCO
CACTVS 3.341	OCCN([CH](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
CACTVS 3.341	OCCN([C@H](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O

Name:

5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE

DrugBank:

DB03288

ZINC:

ZINC000053683779

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).