Chemical Components in the PDB

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I9F : Summary

Code

I9F

One-letter code

X

Molecule name

dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate

Systematic names

ProgramVersionName
ACDLabs 12.01 dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
OpenEye OEToolkits 2.0.7 dimethyl (2~{R})-2-oxidanyl-2-[2-[4-[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]butanedioate

Formula

C26 H26 N2 O11 S

Formal charge

0

Molecular weight

574.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC
SMILES CACTVS 3.385 COC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
SMILES OpenEye OEToolkits 2.0.7 COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
Canonical SMILES CACTVS 3.385 COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O

IUPAC InChI

InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1

IUPAC InChI key

RCVSIAGVCLZIRH-AREMUKBSSA-N
I9F

wwPDB Information

Atom count

66 (40 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