Chemical Components in the PDB

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7VO : Summary

Code

7VO

One-letter code

X

Molecule name

(2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},3~{S})-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid

Formula

C14 H23 N2 O7 P

Formal charge

0

Molecular weight

362.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](C)[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

IUPAC InChI

InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1

IUPAC InChI key

GZZDWFDWHXPWJK-UFBFGSQYSA-N
7VO

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-19

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned