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B3O : Summary

Code

B3O

One-letter code

X

Molecule name

(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
OpenEye OEToolkits 2.0.6 (3~{R},4'~{S},4'~{a}~{R},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione

Formula

C22 H25 N O2

Formal charge

0

Molecular weight

335.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
SMILES CACTVS 3.385 C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
Canonical SMILES CACTVS 3.385 C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4

IUPAC InChI

InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1

IUPAC InChI key

BELTVPCRHYWOEN-HPLJPIIASA-N
B3O

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-10

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned