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BioLiP

PDB CCD ID: 7WY
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N6
InChI: InChI=1S/C22H19ClN6/c1-14-22-19-8-2-15(16-3-9-21(24)25-13-16)12-20(19)28(10-11-29(22)27-26-14)18-6-4-17(23)5-7-18/h2-9,12-13H,10-11H2,1H3,(H2,24,25)
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl
CACTVS 3.385Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5
ACDLabs 12.01c42c(c1c(C)nnn1CCN2c3ccc(cc3)Cl)ccc(c4)c5ccc(nc5)N
Name:5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
ChEMBL: CHEMBL4168815
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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