Chemical Components in the PDB

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ONV : Summary

Code

ONV

One-letter code

X

Molecule name

4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(1S)-1-[(5-chloro-6-{[(5S)-2-oxo-1,3-oxazolidin-5-yl]methoxy}-1H-indole-2-carbonyl)amino]-2-hydroxyethyl}benzoic acid
OpenEye OEToolkits 2.0.7 4-[(1~{S})-1-[[5-chloranyl-6-[[(5~{S})-2-oxidanylidene-1,3-oxazolidin-5-yl]methoxy]-1~{H}-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]benzoic acid

Formula

C22 H20 Cl N3 O7

Formal charge

0

Molecular weight

473.863 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(COc1c(Cl)cc3c(c1)nc(C(NC(c2ccc(C(=O)O)cc2)CO)=O)c3)CNC(O4)=O
SMILES CACTVS 3.385 OC[CH](NC(=O)c1[nH]c2cc(OC[CH]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(CO)NC(=O)c2cc3cc(c(cc3[nH]2)OCC4CNC(=O)O4)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 OC[C@@H](NC(=O)c1[nH]c2cc(OC[C@@H]3CNC(=O)O3)c(Cl)cc2c1)c4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@@H](CO)NC(=O)c2cc3cc(c(cc3[nH]2)OC[C@@H]4CNC(=O)O4)Cl)C(=O)O

IUPAC InChI

InChI=1S/C22H20ClN3O7/c23-15-5-13-6-17(25-16(13)7-19(15)32-10-14-8-24-22(31)33-14)20(28)26-18(9-27)11-1-3-12(4-2-11)21(29)30/h1-7,14,18,25,27H,8-10H2,(H,24,31)(H,26,28)(H,29,30)/t14-,18+/m0/s1

IUPAC InChI key

HSLVBDMYOQHSSR-KBXCAEBGSA-N
ONV

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-01

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned