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BioLiP

PDB CCD ID: KQS
Number of entries in BioLiP: 4
Chemical formula: C18 H18 F N3 O2
InChI: InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1
InChIKey: JYQMTEASQYBLAO-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F
OpenEye OEToolkits 1.7.6C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F
CACTVS 3.385C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
CACTVS 3.385C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F
Name:(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide)
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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