Chemical Components in the PDB

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NN4 : Summary

Code

NN4

One-letter code

X

Molecule name

(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,4S,5S,7s)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.5.0 (3R,5S)-4-[[2-(4-methoxyphenoxy)-2-methyl-propanoyl]amino]adamantane-1-carboxamide

Formula

C22 H30 N2 O4

Formal charge

0

Molecular weight

386.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)C14CC3CC(CC(C1)C3NC(=O)C(Oc2ccc(OC)cc2)(C)C)C4
SMILES CACTVS 3.341 COc1ccc(OC(C)(C)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3)C(N)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)Oc4ccc(cc4)OC
Canonical SMILES CACTVS 3.341 COc1ccc(OC(C)(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)C(N)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2)C(=O)N)Oc4ccc(cc4)OC

IUPAC InChI

InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-

IUPAC InChI key

MNVKIDPRYUGTTG-YINOZDTMSA-N
NN4

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned