BioLiP

PDB

BioLiP

PDB CCD ID:

EAM

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N5 O2

InChI:

InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

InChIKey:

AAAQFGUYHFJNHI-SFHVURJKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
OpenEye OEToolkits 1.7.0	CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
OpenEye OEToolkits 1.7.0	CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
CACTVS 3.370	CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
CACTVS 3.370	CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14

Name:

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

ChEMBL:

CHEMBL1232461

DrugBank:

DB16239

ZINC:

ZINC000058655571

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).