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NVC : Summary

Code

NVC

One-letter code

X

Molecule name

N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide
OpenEye OEToolkits 1.5.0 N-[(2R)-2-[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonylhexyl]-N-hydroxy-methanamide

Formula

C19 H25 N3 O4

Formal charge

0

Molecular weight

359.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CN(O)CC(C(=O)N3CCCC3c1nc2ccccc2o1)CCCC
SMILES CACTVS 3.341 CCCC[CH](CN(O)C=O)C(=O)N1CCC[CH]1c2oc3ccccc3n2
SMILES OpenEye OEToolkits 1.5.0 CCCCC(CN(C=O)O)C(=O)N1CCCC1c2nc3ccccc3o2
Canonical SMILES CACTVS 3.341 CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@H](CN(C=O)O)C(=O)N1CCC[C@H]1c2nc3ccccc3o2

IUPAC InChI

InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

IUPAC InChI key

QDDZLTVSNABZIK-ZBFHGGJFSA-N
NVC

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned