Chemical Components in the PDB

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91L : Summary

Code

91L

One-letter code

X

Molecule name

1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
OpenEye OEToolkits 2.0.6 1-azanyl-4-oxidanyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

Formula

C15 H9 N O5

Formal charge

0

Molecular weight

283.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O
Canonical SMILES CACTVS 3.385 Nc1c(cc(O)c2C(=O)c3ccccc3C(=O)c12)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)C(=O)O)O

IUPAC InChI

InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)

IUPAC InChI key

MQFPVUCMBCTZAD-UHFFFAOYSA-N
91L

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-30

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned