Chemical Components in the PDB

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CZK : Summary

Code

CZK

One-letter code

X

Molecule name

(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol

Formula

C22 H31 N3 O4

Formal charge

0

Molecular weight

401.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC(CN4CCOCC4)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC2CCCC2)c3ccn(C[C@@H](O)CN4CCOCC4)n3
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4CCOCC4)O

IUPAC InChI

InChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1

IUPAC InChI key

LCRSUTYGKNCDER-SFHVURJKSA-N
CZK

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-13

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned