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BioLiP

PDB CCD ID: IVK
Number of entries in BioLiP: 1
Chemical formula: C25 H21 Cl F4 N4 O3
InChI: InChI=1S/C25H21ClF4N4O3/c26-15-4-6-16(7-5-15)31-23(36)18-12-33(14-25(28,29)30)13-19(18)24(37)32-21-9-8-17(11-20(21)27)34-10-2-1-3-22(34)35/h1-11,18-19H,12-14H2,(H,31,36)(H,32,37)/t18-,19-/m0/s1
InChIKey: TYMJFUUUNPEDQB-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F)Cl
CACTVS 3.352Fc1cc(ccc1NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)F)N4C=CC=CC4=O
CACTVS 3.352Fc1cc(ccc1NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)F)N4C=CC=CC4=O
ACDLabs 10.04FC(F)(F)CN4CC(C(=O)Nc1ccc(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F)Cl
Name:(3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE
ChEMBL: CHEMBL1221628
ZINC: ZINC000058660685
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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