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BioLiP

PDB CCD ID: MP7
Number of entries in BioLiP: 3
Chemical formula: C28 H22 F2 N4 O4
InChI: InChI=1S/C28H22F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)(H2,32,33,37)/t25-/m0/s1
InChIKey: GCWCGSPBENFEPE-VWLOTQADSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C5Nc4ccc(OCC(c1ccccc1)NC(=O)C2=CC=CN(C2=O)Cc3cc(F)c(F)cc3)cc4N5
CACTVS 3.370Fc1ccc(CN2C=CC=C(C(=O)N[C@@H](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(COc2ccc3c(c2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F)F
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H](COc2ccc3c(c2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)Cc5ccc(c(c5)F)F
CACTVS 3.370Fc1ccc(CN2C=CC=C(C(=O)N[CH](COc3ccc4NC(=O)Nc4c3)c5ccccc5)C2=O)cc1F
Name:1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
ChEMBL: CHEMBL1234429
ZINC: ZINC000058660574
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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