Chemical Components in the PDB

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I91 : Summary

Code

I91

One-letter code

X

Molecule name

N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
OpenEye OEToolkits 2.0.7 2-[[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]ethanoic acid

Formula

C16 H11 N O7 S

Formal charge

0

Molecular weight

361.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)

IUPAC InChI key

YKNJQQVUXNATBD-UHFFFAOYSA-N
I91

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-24

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned