Chemical Components in the PDB

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4O4 : Summary

Code

4O4

One-letter code

X

Molecule name

6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-N-{(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxo-2,3-dihydro-1H-pyrrol-3-yl}-N-(2-oxobutyl)naphthalene-2-sulfonamide
OpenEye OEToolkits 1.9.2 6-chloranyl-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-3H-pyrrol-3-yl]-N-(2-oxidanylidenebutyl)naphthalene-2-sulfonamide

Formula

C25 H28 Cl N3 O6 S

Formal charge

0

Molecular weight

534.024 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(c3cc4c(cc3)cc(Cl)cc4)(=O)=O)=O
SMILES CACTVS 3.385 CCC(=O)CN([CH]1C=CN([CH](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3
SMILES OpenEye OEToolkits 1.9.2 CCC(=O)CN(C1C=CN(C1=O)C(C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)CN([C@H]1C=CN([C@@H](C)C(=O)N2CCOCC2)C1=O)[S](=O)(=O)c3ccc4cc(Cl)ccc4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC(=O)CN([C@H]1C=CN(C1=O)[C@@H](C)C(=O)N2CCOCC2)S(=O)(=O)c3ccc4cc(ccc4c3)Cl

IUPAC InChI

InChI=1S/C25H28ClN3O6S/c1-3-21(30)16-29(36(33,34)22-7-5-18-14-20(26)6-4-19(18)15-22)23-8-9-28(25(23)32)17(2)24(31)27-10-12-35-13-11-27/h4-9,14-15,17,23H,3,10-13,16H2,1-2H3/t17-,23-/m0/s1

IUPAC InChI key

MPHFQCQENHLINH-SBUREZEXSA-N
4O4

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-24

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned