BioLiP

PDB

BioLiP

PDB CCD ID:

9HW

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N5 O2

InChI:

InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1

InChIKey:

LTQHMHHEKFOBRX-XCLFUZPHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
CACTVS 3.385	CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 2.0.6	CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C
OpenEye OEToolkits 2.0.6	CCNC(=O)C(C)C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C

Name:

(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide

ChEMBL:

CHEMBL5077481

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).