Chemical Components in the PDB

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A9H : Summary

Code

A9H

One-letter code

X

Molecule name

Abietic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5beta)-abieta-7,13-dien-18-oic acid
OpenEye OEToolkits 1.9.2 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Formula

C20 H30 O2

Formal charge

0

Molecular weight

302.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(CCCC2(C3C(=CCC12)C=C(CC3)C(C)C)C)C
SMILES CACTVS 3.385 CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=O)[CH]2CC1
SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C

IUPAC InChI

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

IUPAC InChI key

RSWGJHLUYNHPMX-ONCXSQPRSA-N
A9H

wwPDB Information

Atom count

52 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-22

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned