Chemical Components in the PDB

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NOQ : Summary

Code

NOQ

One-letter code

X

Molecule name

(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide
OpenEye OEToolkits 1.5.0 (1R,2R)-N-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]cyclohexane-1-carboxamide

Formula

C17 H26 N2 O4 S

Formal charge

0

Molecular weight

354.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OC)cc1)CC2C(C(=O)NCCN)CCCC2
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)C[CH]2CCCC[CH]2C(=O)NCCN
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)(=O)CC2CCCCC2C(=O)NCCN
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN

IUPAC InChI

InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1

IUPAC InChI key

QTGNVZPFJQOWFL-XJKSGUPXSA-N
NOQ

wwPDB Information

Atom count

50 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned