Chemical Components in the PDB

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89C : Summary

Code

89C

One-letter code

X

Molecule name

4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one

Formula

C17 H15 N O4

Formal charge

0

Molecular weight

297.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3

IUPAC InChI

InChI=1S/C17H15NO4/c1-18(11-7-8-16(21-2)14(19)9-11)13-10-17(20)22-15-6-4-3-5-12(13)15/h3-10,19H,1-2H3

IUPAC InChI key

RYPRBMJTFFTZNM-UHFFFAOYSA-N
89C

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned