BioLiP

PDB

BioLiP

PDB CCD ID:

A25

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl N4 O3

InChI:

InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)

InChIKey:

JRSWWYITYIOHOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1Cl)NC(=O)Nc3cncc(n3)OCCCCCO2
CACTVS 3.341	Clc1ccc2OCCCCCOc3cncc(NC(=O)Nc2c1)n3
ACDLabs 10.04	Clc3cc2c(OCCCCCOc1nc(cnc1)NC(=O)N2)cc3

Name:

18-CHLORO-11,12,13,14-TETRAHYDRO-1H,10H-8,4-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECIN-2-ONE;
7-CHLORO-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(22),5(10),6,8,18,20-HEXAEN-3-ONE

ChEMBL:

CHEMBL223512

DrugBank:

DB07311

ZINC:

ZINC000014958160

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).