Chemical Components in the PDB

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RTL : Summary

Code

RTL

One-letter code

X

Molecule name

RETINOL

Systematic names

ProgramVersionName
ACDLabs 12.01 retinol
OpenEye OEToolkits 2.0.7 (2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

Formula

C20 H30 O

Formal charge

0

Molecular weight

286.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\CO)C)C)C)(C)C
SMILES CACTVS 3.385 CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
Canonical SMILES CACTVS 3.385 CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C

IUPAC InChI

InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

IUPAC InChI key

FPIPGXGPPPQFEQ-OVSJKPMPSA-N
RTL

wwPDB Information

Atom count

51 (21 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

2020-09-03

Status

Released

Obsoleted

Not Assigned