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BioLiP

PDB CCD ID: N4T
Number of entries in BioLiP: 2
Chemical formula: C21 H20 F2 N2 O
InChI: InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
InChIKey: VCOUEHUEFUDZIS-PMACEKPBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4
CACTVS 3.341N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)F
Name:(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
ChEMBL: CHEMBL204459
DrugBank: DB08244
ZINC: ZINC000013982540
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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