Chemical Components in the PDB

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V45 : Summary

Code

V45

One-letter code

X

Molecule name

(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
OpenEye OEToolkits 2.0.6 (2~{S})-2-[5-[(3-chlorophenyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide

Formula

C23 H30 Cl N3 O5

Formal charge

0

Molecular weight

463.954 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl
SMILES CACTVS 3.385 CC(C)C[CH](N1C[CH](Cc2cccc(Cl)c2)OC1=O)C(=O)N[CH](C[CH]3CCNC3=O)C=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N1C[C@H](Cc2cccc(Cl)c2)OC1=O)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)N2CC(OC2=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1

IUPAC InChI key

HPMLVVHQNDVVJA-ZXBFEJPJSA-N
V45

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-14

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned