Chemical Components in the PDB

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X2U : Summary

Code

X2U

One-letter code

X

Molecule name

N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[4-[3-[[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]propoxy]butoxy]propyl]-4-sulfamoyl-benzamide

Formula

C30 H37 N5 O9 S

Formal charge

0

Molecular weight

643.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc2cccc3C(=O)N([CH]4CCC(=O)NC4=O)C(=O)c23
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)C4CCC(=O)NC4=O
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCOCCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C(=O)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3)S(=O)(=O)N)C(=O)N(C2=O)[C@@H]4CCC(=O)NC4=O

IUPAC InChI

InChI=1S/C30H37N5O9S/c31-45(41,42)21-10-8-20(9-11-21)27(37)33-15-5-19-44-17-2-1-16-43-18-4-14-32-23-7-3-6-22-26(23)30(40)35(29(22)39)24-12-13-25(36)34-28(24)38/h3,6-11,24,32H,1-2,4-5,12-19H2,(H,33,37)(H2,31,41,42)(H,34,36,38)/t24-/m1/s1

IUPAC InChI key

RBECNOZCCFLMDH-XMMPIXPASA-N
X2U

wwPDB Information

Atom count

82 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-26

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned