Chemical Components in the PDB

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S2L : Summary

Code

S2L

One-letter code

X

Molecule name

5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
OpenEye OEToolkits 2.0.6 5-[(~{E})-2-(2-chloranyl-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol

Formula

C14 H11 Cl O3

Formal charge

0

Molecular weight

262.688 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cc(cc1O)[C@H]=Cc2c(cc(cc2)O)Cl)O
SMILES CACTVS 3.385 Oc1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)Cl)C=Cc2cc(cc(c2)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1O)Cl)/C=C/c2cc(cc(c2)O)O

IUPAC InChI

InChI=1S/C14H11ClO3/c15-14-8-11(16)4-3-10(14)2-1-9-5-12(17)7-13(18)6-9/h1-8,16-18H/b2-1+

IUPAC InChI key

YSKUNWVWMAIANA-OWOJBTEDSA-N
S2L

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-09-22

Status

Released

Obsoleted

Not Assigned