BioLiP

PDB

BioLiP

PDB CCD ID:

ZC0

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F
OpenEye OEToolkits 2.0.7	c1conc1NCC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F
CACTVS 3.385	Fc1cc(N2C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
CACTVS 3.385	Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
ACDLabs 12.01	C1C(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, Lydia 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).