Chemical Components in the PDB

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OWY : Summary

Code

OWY

One-letter code

X

Molecule name

4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
OpenEye OEToolkits 2.0.7 4-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

Formula

C31 H39 N3 O2

Formal charge

0

Molecular weight

485.66 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C

IUPAC InChI

InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1

IUPAC InChI key

PQMGDEIHRXQPCQ-FSGGQHMVSA-N
OWY

wwPDB Information

Atom count

75 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-15

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned