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BioLiP

PDB CCD ID: 08K
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N5
InChI: InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3
InChIKey: UYIVCPRWMLOCSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
OpenEye OEToolkits 1.7.2Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
CACTVS 3.370CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
Name:8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
ChEMBL: CHEMBL1958337
ZINC: ZINC000060085058
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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