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BioLiP Library

PDB CCD ID: O57
Number of entries in BioLiP: 4
Chemical formula: C20 H15 F N2 O
InChI: InChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2
InChIKey: KPJCQYLIQBFEHH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F
ACDLabs 12.01c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O
Name:10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
ChEMBL: CHEMBL5180830
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)(download the PDF file).
  • 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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