Chemical Components in the PDB

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CW0 : Summary

Code

CW0

One-letter code

X

Molecule name

piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

Formula

C22 H32 F N3 O2

Formal charge

0

Molecular weight

389.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F
Canonical SMILES CACTVS 3.385 FC1(CCN(CC1)C(=O)OCC2CCNCC2)CN[C@@H]3C[C@H]3c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F

IUPAC InChI

InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1

IUPAC InChI key

CMYNDDNZDLGSJZ-VQTJNVASSA-N
CW0

wwPDB Information

Atom count

60 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-20

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned