Chemical Components in the PDB

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85C : Summary

Code

85C

One-letter code

X

Molecule name

1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
OpenEye OEToolkits 2.0.4 1-[[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1-oxidanylidene-3~{H}-isoindol-5-yl]methyl]-3-(3-chloranyl-4-methyl-phenyl)urea

Formula

C22 H21 Cl N4 O4

Formal charge

0

Molecular weight

440.88 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
SMILES CACTVS 3.385 Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
Canonical SMILES CACTVS 3.385 Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O

IUPAC InChI

InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1

IUPAC InChI key

DOEVCIHTTTYVCC-SFHVURJKSA-N
85C

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-01

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned