Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

HBC : Summary

Code

HBC

One-letter code

X

Molecule name

(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1R,2R,3S,4S)-2-amino-3-phenylbicyclo[2.2.1]hept-2-yl](phenyl)methanone
OpenEye OEToolkits 1.5.0 [(1R,2R,3S,4S)-2-amino-3-phenyl-2-bicyclo[2.2.1]heptanyl]-phenyl-methanone

Formula

C20 H21 N O

Formal charge

0

Molecular weight

291.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccccc1)C4(N)C2CCC(C2)C4c3ccccc3
SMILES CACTVS 3.341 N[C]1([CH]2CC[CH](C2)[CH]1c3ccccc3)C(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2C3CCC(C3)C2(C(=O)c4ccccc4)N
Canonical SMILES CACTVS 3.341 N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c3ccccc3)C(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[C@@H]2[C@H]3CC[C@H](C3)[C@@]2(C(=O)c4ccccc4)N

IUPAC InChI

InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1

IUPAC InChI key

XJQDTOANLAPEIM-JRBPQWBISA-N
HBC

wwPDB Information

Atom count

43 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned