Chemical Components in the PDB

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64A : Summary

Code

64A

One-letter code

X

Molecule name

{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid
OpenEye OEToolkits 2.0.4 2-[(1~{S},3~{R})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]cyclopentyl]oxypropanedioic acid

Formula

C13 H16 N2 O7

Formal charge

0

Molecular weight

312.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2
SMILES CACTVS 3.385 CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.4 CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1

IUPAC InChI key

LBUPGXBDONMGHG-SFYZADRCSA-N
64A

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-24

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned