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BioLiP

PDB CCD ID: 4OQ
Number of entries in BioLiP: 4
Chemical formula: C20 H22 Cl F N4
InChI: InChI=1S/C20H22ClFN4/c1-3-26-18-6-4-14(21)12-16(18)20(25-10-8-24(2)9-11-25)23-17-13-15(22)5-7-19(17)26/h4-7,12-13H,3,8-11H2,1-2H3
InChIKey: NQBRFDSRSGHBBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1c2ccc(F)cc2N=C(N3CCN(C)CC3)c4cc(Cl)ccc14
ACDLabs 12.01C(C)N3c1ccc(cc1N=C(c2c3ccc(Cl)c2)N4CCN(C)CC4)F
OpenEye OEToolkits 1.9.2CCN1c2ccc(cc2C(=Nc3c1ccc(c3)F)N4CCN(CC4)C)Cl
Name:2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
ChEMBL: CHEMBL3609330
ZINC: ZINC000263620801
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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