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BioLiP

PDB CCD ID: N5T
Number of entries in BioLiP: 2
Chemical formula: C19 H18 F2 N2 O
InChI: InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
InChIKey: WFFMEXQHWXEKBV-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)F
CACTVS 3.341CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)ccc3F
ACDLabs 10.04O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(F)ccc3F
CACTVS 3.341CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F
OpenEye OEToolkits 1.5.0CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(ccc3F)F
Name:(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
ChEMBL: CHEMBL380955
DrugBank: DB08246
ZINC: ZINC000028572638
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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