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BioLiP

PDB CCD ID: ZC0
Number of entries in BioLiP: 0
Chemical formula: C18 H15 F3 N4 O4
InChI: InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1
InChIKey: SULYVXZZUMRQAX-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F
OpenEye OEToolkits 2.0.7c1conc1NCC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F
CACTVS 3.385Fc1cc(N2C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
CACTVS 3.385Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
ACDLabs 12.01C1C(C=CN(C1)c2c(F)cc(c(c2F)F)N3CC(OC3=O)CNc4ccon4)=O
Name:Contezolid;
MRX-I
ChEMBL: CHEMBL3287379
DrugBank: DB12796
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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