Chemical Components in the PDB

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I99 : Summary

Code

I99

One-letter code

X

Molecule name

(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R})-1-[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-3-carboxylic acid

Formula

C20 H17 N O7 S

Formal charge

0

Molecular weight

415.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCCC(C1)C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCCC(C4)C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCC[C@H](C4)C(=O)O)O

IUPAC InChI

InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)/t11-/m1/s1

IUPAC InChI key

WJGDJAJWMMMYSV-LLVKDONJSA-N
I99

wwPDB Information

Atom count

46 (29 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