Chemical Components in the PDB

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Q81 : Summary

Code

Q81

One-letter code

X

Molecule name

1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
OpenEye OEToolkits 2.0.7 5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{R},4~{S})-2,4,5-tris(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione

Formula

C12 H18 N4 O6

Formal charge

0

Molecular weight

314.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C1=C(C(=O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO
SMILES CACTVS 3.385 CC(=O)C=NC1=C(NC[CH](O)C[CH](O)CO)NC(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(CC(CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H](C[C@@H](CO)O)O

IUPAC InChI

InChI=1S/C12H18N4O6/c1-6(18)3-13-9-10(15-12(22)16-11(9)21)14-4-7(19)2-8(20)5-17/h3,7-8,17,19-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t7-,8+/m1/s1

IUPAC InChI key

QEEXVQRGCFOUFZ-NNBYJZMASA-N
Q81

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-02

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned