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BioLiP Library

PDB CCD ID: XBV
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl F3 N5 O3
InChI: InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)/t16-,17-/m0/s1
InChIKey: DVMCMTVFXINJGW-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C(C(=O)Nc3ncc(Cl)cc3)C4
CACTVS 3.352FC(F)CN1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
OpenEye OEToolkits 1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4ccc(cn4)Cl)CC(F)F
CACTVS 3.352FC(F)CN1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cn4
OpenEye OEToolkits 1.6.1c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F
Name:(3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
ChEMBL: CHEMBL1221913
ZINC: ZINC000014210921
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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