Chemical Components in the PDB

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I7N : Summary

Code

I7N

One-letter code

X

Molecule name

N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(3~{R})-1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidin-3-yl]carbonylamino]butanedioic acid

Formula

C24 H22 N2 O11 S

Formal charge

0

Molecular weight

546.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
SMILES CACTVS 3.385 OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1

IUPAC InChI key

HWQZQOYBMBRIAX-ABAIWWIYSA-N
I7N

wwPDB Information

Atom count

60 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-21

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned