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BioLiP

PDB CCD ID: O96
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl F3 N3 O4
InChI: InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1
InChIKey: VMSZYKRQEOLBRN-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2Cl)C(F)(F)F)CC
OpenEye OEToolkits 1.7.0CC[C@@H](C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
OpenEye OEToolkits 1.7.0CCC(C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
CACTVS 3.370CC[CH](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
CACTVS 3.370CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Name:N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
ZINC: ZINC000058638820
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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