Chemical Components in the PDB

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C68 : Summary

Code

C68

One-letter code

X

Molecule name

(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid

Formula

C12 H19 N O8

Formal charge

0

Molecular weight

305.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)O)OC(=O)NC(CCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](OC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

IUPAC InChI key

GCAXQXOSZUNUBK-YUMQZZPRSA-N
C68

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-15

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned