Chemical Components in the PDB

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KZS : Summary

Code

KZS

One-letter code

X

Molecule name

N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine
OpenEye OEToolkits 2.0.7 ~{N}'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1~{H}-pyrazol-4-yl]methyl]-~{N},~{N}'-dimethyl-ethane-1,2-diamine

Formula

C20 H38 N4 O2

Formal charge

0

Molecular weight

366.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC
SMILES CACTVS 3.385 CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
SMILES OpenEye OEToolkits 2.0.7 CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC
Canonical SMILES CACTVS 3.385 CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC

IUPAC InChI

InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23)

IUPAC InChI key

SPEGERVLTUWZPA-UHFFFAOYSA-N
KZS

wwPDB Information

Atom count

64 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned