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BioLiP

PDB CCD ID: YP0
Number of entries in BioLiP: 1
Chemical formula: C24 H17 F N4 O2
InChI: InChI=1S/C24H17FN4O2/c1-14-28-29-24(31-14)17-6-4-5-16(11-17)21-13-23(30)27-22-12-15(9-10-20(22)26-21)18-7-2-3-8-19(18)25/h2-12H,13H2,1H3,(H,27,30)
InChIKey: VWBYRYSGMIRSNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(o1)c2cccc(c2)C3=Nc4ccc(cc4NC(=O)C3)c5ccccc5F
ACDLabs 12.01Cc1nnc(o1)c1cc(ccc1)C=1CC(=O)Nc2cc(ccc2N=1)c1ccccc1F
CACTVS 3.385Cc1oc(nn1)c2cccc(c2)C3=Nc4ccc(cc4NC(=O)C3)c5ccccc5F
Name:(4M,8P)-8-(2-fluorophenyl)-4-[(3P)-3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-dihydro-2H-1,5-benzodiazepin-2-one
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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