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BioLiP

PDB CCD ID: 3X0
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N4
InChI: InChI=1S/C18H17ClN4/c1-12-11-22(15-9-7-14(19)8-10-15)16-5-3-4-6-17(16)23-13(2)20-21-18(12)23/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKey: DGXRMQACSNETBM-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)Cl
CACTVS 3.385C[CH]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14
ACDLabs 12.01Clc4ccc(N3c1c(cccc1)n2c(nnc2C(C3)C)C)cc4
CACTVS 3.385C[C@@H]1CN(c2ccc(Cl)cc2)c3ccccc3n4c(C)nnc14
OpenEye OEToolkits 1.9.2Cc1nnc2n1-c3ccccc3N(CC2C)c4ccc(cc4)Cl
Name:(4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
ZINC: ZINC000142623521
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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