Chemical Components in the PDB

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OAT : Summary

Code

OAT

One-letter code

X

Molecule name

N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[3,4-bis(oxidanyl)phenyl]-~{N}-[[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide

Formula

C25 H21 N O10 S2

Formal charge

0

Molecular weight

559.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1
SMILES CACTVS 3.385 Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O

IUPAC InChI

InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2

IUPAC InChI key

IMBHNAVYXWHQLJ-UHFFFAOYSA-N
OAT

wwPDB Information

Atom count

59 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-27

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned