Chemical Components in the PDB

pdbe.org/chem
spacer

14L : Summary

Code

14L

One-letter code

X

Molecule name

(11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol

Formula

C24 H18 O3

Formal charge

0

Molecular weight

354.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
SMILES CACTVS 3.370 O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@@H]([C@H]([C@H](C6)O)O)O

IUPAC InChI

InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m0/s1

IUPAC InChI key

HWQNIRBJKZENJU-IGKWTDBASA-N
14L

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-05

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned