Chemical Components in the PDB

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10O : Summary

Code

10O

One-letter code

X

Molecule name

3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{5-[(2E,4aR,7aR)-2-imino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile
OpenEye OEToolkits 1.7.6 3-[5-[(4aR,7aR)-2-azanylidene-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxidanylidene-1,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzenecarbonitrile

Formula

C24 H22 N6 O2 S

Formal charge

0

Molecular weight

458.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(C(=[N@H])NC5(c2scc(c1cc(C#N)ccc1)c2)CN(c3nc(OC)ccc3)CC45)C
SMILES CACTVS 3.370 COc1cccc(n1)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4scc(c4)c5cccc(c5)C#N
SMILES OpenEye OEToolkits 1.7.6 CN1C(=O)C2CN(CC2(NC1=N)c3cc(cs3)c4cccc(c4)C#N)c5cccc(n5)OC
Canonical SMILES CACTVS 3.370 COc1cccc(n1)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4scc(c4)c5cccc(c5)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3cccc(n3)OC)c4cc(cs4)c5cccc(c5)C#N

IUPAC InChI

InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1

IUPAC InChI key

DHDYCYIAHXOSEU-UUOWRZLLSA-N
10O

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-23

Last modified at

2012-11-02

Status

Released

Obsoleted

Not Assigned