Chemical Components in the PDB

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P1D : Summary

Code

P1D

One-letter code

X

Molecule name

((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][1,3]DIOXO L-2-YL)METHYLPHOSPHONIC ACID

Synonyms

9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,3-O-[(1S)-2-phosphonoethylidene]-D-ribitol
OpenEye OEToolkits 1.5.0 [(2S,3aS,4S,6R,6aR)-6-(hydroxymethyl)-4-(4-oxo-3,5-dihydropyrrolo[4,5-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-2-yl]methylphosphonic acid

Formula

C13 H16 N3 O8 P

Formal charge

0

Molecular weight

373.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC=Nc2c1ncc2C3OC(C4OC(OC34)CP(=O)(O)O)CO
SMILES CACTVS 3.341 OC[CH]1O[CH]([CH]2O[CH](C[P](O)(O)=O)O[CH]12)c3c[nH]c4C(=O)NC=Nc34
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H]([C@@H]2O[C@H](C[P](O)(O)=O)O[C@H]12)c3c[nH]c4C(=O)NC=Nc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)O[C@H](O4)CP(=O)(O)O

IUPAC InChI

InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

IUPAC InChI key

ZOEDLCUBOBTIHG-USQSKNHBSA-N
P1D

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned