Chemical Components in the PDB

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1KV : Summary

Code

1KV

One-letter code

X

Molecule name

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
OpenEye OEToolkits 1.7.6 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]ethanamide

Formula

C22 H33 N3 O5

Formal charge

0

Molecular weight

419.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3
SMILES CACTVS 3.370 CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
SMILES OpenEye OEToolkits 1.7.6 COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC
Canonical SMILES CACTVS 3.370 CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC

IUPAC InChI

InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1

IUPAC InChI key

AOKPSAUXHJHABU-QYZOEREBSA-N
1KV

wwPDB Information

Atom count

63 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned