Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BCG : Summary

Code

BCG

One-letter code

X

Molecule name

3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (1R,2R,3S,5S,8S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Formula

C16 H19 N O4

Formal charge

0

Molecular weight

289.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
SMILES CACTVS 3.341 CN1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.341 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1

IUPAC InChI key

GVGYEFKIHJTNQZ-RFQIPJPRSA-N
BCG

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned