Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BIC : Summary

Code

BIC

One-letter code

X

Molecule name

3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
OpenEye OEToolkits 1.5.0 (3S,6S,9S)-6-amino-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carbaldehyde

Formula

C15 H19 N3 O2

Formal charge

0

Molecular weight

273.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
SMILES CACTVS 3.341 N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N
Canonical SMILES CACTVS 3.341 N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N

IUPAC InChI

InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1

IUPAC InChI key

JVDDTUQPPBUQDD-DZGCQCFKSA-N
BIC

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned