SEQ2FUN

BioLiP

PDB CCD ID: 08H
Number of entries in BioLiP: 3
Chemical formula: C17 H13 Cl N4
InChI: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
ACDLabs 12.01Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4
CACTVS 3.370Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
Name:8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;
ALPRAZOLAM
ChEMBL: CHEMBL661
DrugBank: DB00404
ZINC: ZINC000000000903
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).