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ZC0 : Summary

Code

ZC0

One-letter code

X

Molecule name

Contezolid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2,3,6-trifluoro-4-[(5S)-5-{[(1,2-oxazol-3-yl)amino]methyl}-2-oxo-1,3-oxazolidin-3-yl]phenyl}-2,3-dihydropyridin-4(1H)-one
OpenEye OEToolkits 2.0.7 (5~{S})-5-[(1,2-oxazol-3-ylamino)methyl]-3-[2,3,5-tris(fluoranyl)-4-(4-oxidanylidene-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one

Formula

C18 H15 F3 N4 O4

Formal charge

0

Molecular weight

408.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C=CN(C1)c2c(F)cc(c(c2F)F)N3CC(OC3=O)CNc4ccon4)=O
SMILES CACTVS 3.385 Fc1cc(N2C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
SMILES OpenEye OEToolkits 2.0.7 c1conc1NCC2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F
Canonical SMILES CACTVS 3.385 Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O)C=C4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F

IUPAC 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

IUPAC InChI key

SULYVXZZUMRQAX-NSHDSACASA-N
ZC0

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned