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BioLiP

PDB CCD ID: 63C
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl F N5 O4
InChI: InChI=1S/C26H25ClFN5O4/c1-29-23(34)15-32-13-19(25(36)30-17-7-5-16(27)6-8-17)20(14-32)26(37)31-22-10-9-18(12-21(22)28)33-11-3-2-4-24(33)35/h2-12,19-20H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,37)/t19-,20-/m0/s1
InChIKey: DXHIEYAKKGEXDY-PMACEKPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl
CACTVS 3.352CNC(=O)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
CACTVS 3.352CNC(=O)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1CNC(=O)CN1CC(C(C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(cc4)Cl
ACDLabs 10.04O=C(NC)CN4CC(C(=O)Nc1ccc(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)C4
Name:(3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
ZINC: ZINC000014210916
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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