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MV8 : Summary

Code

MV8

One-letter code

X

Molecule name

(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits 2.0.7 2-[4-[[(5~{R})-3-(4-carbamimidoylphenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]ethanoic acid

Formula

C17 H23 N5 O4

Formal charge

0

Molecular weight

361.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O
SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CC(=O)O
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(O)=O)OC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc(cc1)N2C[C@H](OC2=O)CN3CCN(CC3)CC(=O)O)/N

IUPAC InChI

InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1

IUPAC InChI key

BXTGCIBGRDGLNI-CQSZACIVSA-N
MV8

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-18

Last modified at

2022-08-12

Status

Released

Obsoleted

Not Assigned