Chemical Components in the PDB

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SH7 : Summary

Code

SH7

One-letter code

X

Molecule name

(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

Formula

C17 H11 Cl O4

Formal charge

0

Molecular weight

314.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3

IUPAC InChI key

BZDNWZYKPRTPIF-UHFFFAOYSA-N
SH7

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-07

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned