Chemical Components in the PDB

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6SW : Summary

Code

6SW

One-letter code

X

Molecule name

Inosine-3',5'-cyclic monophosphate

Synonyms

cIMP

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 9-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1~{H}-purin-6-one

Formula

C10 H11 N4 O7 P

Formal charge

0

Molecular weight

330.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)NC=Nc34
SMILES OpenEye OEToolkits 2.0.5 c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=CNC2=O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)NC=Nc34
Canonical SMILES OpenEye OEToolkits 2.0.5 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N=CNC2=O

IUPAC InChI

InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

DMJWGQPYNRPLGA-KQYNXXCUSA-N
6SW

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned