Chemical Components in the PDB

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9WY : Summary

Code

9WY

One-letter code

X

Molecule name

1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6 [(3~{S},4~{R})-1-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,4,5-tris(oxidanyl)pentan-3-yl] dihydrogen phosphate

Formula

C17 H21 N4 O9 P

Formal charge

0

Molecular weight

456.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc(c(C)c2)C)C(=O)NC(N=3)=O
SMILES CACTVS 3.385 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O[P](O)(O)=O)[CH](O)CO)c2cc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@@H](CO)O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(23)14(12(24)6-22)30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11?,12-,14+/m1/s1

IUPAC InChI key

XTUPYSORVVXTTQ-AOUZGSJDSA-N
9WY

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-20

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned