Chemical Components in the PDB

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9Q0 : Summary

Code

9Q0

One-letter code

X

Molecule name

1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{5-[(1S)-2-amino-1-hydroxy-2-oxo-1-phenylethyl]-7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridine-5,10-diium-10-yl}-1-deoxy-5-O-phosphono-D-ribitol
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{S})-5-[5-[(1~{S})-2-azanyl-1-oxidanyl-2-oxidanylidene-1-phenyl-ethyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridine-5,10-diium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Formula

C25 H30 N5 O11 P

Formal charge

2

Molecular weight

607.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(c2c([n+](c1cc(c(cc1[n+]2C(c3ccccc3)(C(=O)N)O)C)C)CC(C(C(O)COP(O)(O)=O)O)O)NC(N4)=O)=O
SMILES CACTVS 3.385 Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)[C](O)(C(N)=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)[n+](c3c([n+]2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(c4ccccc4)(C(=O)N)O
Canonical SMILES CACTVS 3.385 Cc1cc2c(cc1C)[n+](c3C(=O)NC(=O)Nc3[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)[C@@](O)(C(N)=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)[n+](c3c([n+]2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@](c4ccccc4)(C(=O)N)O

IUPAC InChI

InChI=1S/C25H28N5O11P/c1-12-8-15-16(9-13(12)2)30(25(37,23(26)35)14-6-4-3-5-7-14)19-21(27-24(36)28-22(19)34)29(15)10-17(31)20(33)18(32)11-41-42(38,39)40/h3-9,17-18,20,31-33,37H,10-11H2,1-2H3,(H4-,26,28,34,35,36,38,39,40)/p+2/t17-,18+,20-,25-/m0/s1

IUPAC InChI key

RQJITHUTOAFSKP-NOEFBULQSA-P
9Q0

wwPDB Information

Atom count

72 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-20

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned