Chemical Components in the PDB

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B8O : Summary

Code

B8O

One-letter code

X

Molecule name

2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.6 2-[[(3~{R},5~{R})-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-piperidin-3-yl]amino]-3-methyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

Formula

C21 H25 N5 O3

Formal charge

0

Molecular weight

395.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CN(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(cc4)OCCO5
SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
SMILES OpenEye OEToolkits 2.0.6 CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5
Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5

IUPAC InChI

InChI=1S/C21H25N5O3/c1-25-11-14(13-3-4-17-18(10-13)29-8-7-28-17)9-15(12-25)23-21-24-16-5-6-22-19(16)20(27)26(21)2/h3-6,10,14-15,22H,7-9,11-12H2,1-2H3,(H,23,24)/t14-,15+/m0/s1

IUPAC InChI key

PUFPGLSWMMJNSE-LSDHHAIUSA-N
B8O

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-22

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned