Chemical Components in the PDB

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N38 : Summary

Code

N38

One-letter code

X

Molecule name

3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide

Synonyms

3-cyclohexyl-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alan inamide (bound form)

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide
OpenEye OEToolkits 2.0.6 (2~{S})-3-cyclohexyl-2-[3-(4-methoxyphenoxy)propylsulfonylamino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]propanamide

Formula

C26 H41 N3 O7 S

Formal charge

0

Molecular weight

539.685 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
SMILES CACTVS 3.385 COc1ccc(OCCC[S](=O)(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)OCCCS(=O)(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)CO
Canonical SMILES CACTVS 3.385 COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO

IUPAC InChI

InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1

IUPAC InChI key

JSFDYEDTWWEPLF-HFMPRLQTSA-N
N38

wwPDB Information

Atom count

78 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned