BioLiP

PDB

BioLiP

PDB CCD ID:

UDV

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl N6

InChI:

InChI=1S/C23H19ClN6/c1-14-27-28-22-23(9-10-23)26-21(15-3-6-18(24)7-4-15)19-11-16(5-8-20(19)30(14)22)17-12-25-29(2)13-17/h3-8,11-13H,9-10H2,1-2H3

InChIKey:

UXTMKNQZSFMNHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(C)nnc5C1(CC1)N=C(c2c(ccc(c2)c3cn(C)nc3)n45)c6ccc(cc6)Cl
OpenEye OEToolkits 2.0.7	Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C
CACTVS 3.385	Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2

Name:

6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]

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).