Chemical Components in the PDB

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D6E : Summary

Code

D6E

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H20 N2 O7

Formal charge

0

Molecular weight

304.296 Da

SMILES

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

IUPAC InChI

InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1

IUPAC InChI key

BSGWCSGMXAVYRT-YUMQZZPRSA-N
D6E

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-30

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned