Chemical Components in the PDB

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DGW : Summary

Code

DGW

One-letter code

X

Molecule name

(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
OpenEye OEToolkits 1.9.2 (5S,7S)-7-[[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Formula

C24 H29 Cl2 N O

Formal charge

0

Molecular weight

418.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(Cl)c1C2CCN(CC2)CC4CC(O)c3cccc(c3CC4)C
SMILES CACTVS 3.385 Cc1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c4c(Cl)cccc4Cl
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc2c1CCC(CC2O)CN3CCC(CC3)c4c(cccc4Cl)Cl
Canonical SMILES CACTVS 3.385 Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl

IUPAC InChI

InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1

IUPAC InChI key

OHRDCQFCAWLDBP-SBUREZEXSA-N
DGW

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-11

Last modified at

2015-10-16

Status

Released

Obsoleted

Not Assigned