Chemical Components in the PDB

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OGQ : Summary

Code

OGQ

One-letter code

X

Molecule name

[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Formula

C33 H32 N3 O4

Formal charge

1

Molecular weight

534.625 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C3=C4C=CC(=[N+](C)C)C=C4Oc5c3ccc(c5)N(C)C)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C3=C4C=CC(=[N+](C)C)C=C4Oc5c3ccc(c5)N(C)C)C(=O)O

IUPAC InChI

InChI=1S/C33H31N3O4/c1-20-6-8-21(9-7-20)19-34-32(37)22-10-13-25(33(38)39)28(16-22)31-26-14-11-23(35(2)3)17-29(26)40-30-18-24(36(4)5)12-15-27(30)31/h6-18H,19H2,1-5H3,(H-,34,37,38,39)/p+1

IUPAC InChI key

VRTFWVCUZQBQCQ-UHFFFAOYSA-O
OGQ

wwPDB Information

Atom count

72 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-06

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned