Chemical Components in the PDB

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AWL : Summary

Code

AWL

One-letter code

X

Molecule name

1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone

Formula

C22 H29 Cl N2 O

Formal charge

0

Molecular weight

372.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl
Canonical SMILES CACTVS 3.385 Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl

IUPAC InChI

InChI=1S/C22H29ClN2O/c1-15-2-3-19(23)11-20(15)24-4-6-25(7-5-24)21(26)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,22-

IUPAC InChI key

ZIJGUWNTLOYDSF-MAMSFEPMSA-N
AWL

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-30

Last modified at

2019-11-22

Status

Released

Obsoleted

Not Assigned