Chemical Components in the PDB

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72X : Summary

Code

72X

One-letter code

X

Molecule name

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
OpenEye OEToolkits 1.5.0 (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxy-pentyl]-N-[(2S)-1-cyclohexyl-3-methylamino-propan-2-yl]piperidine-1-carboxamide

Formula

C28 H46 Cl N3 O3

Formal charge

0

Molecular weight

508.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(CC1CCCCC1)CNC)N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3
SMILES CACTVS 3.341 CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCCOC)c3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.5.0 CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)(c3cccc(c3)Cl)O
Canonical SMILES CACTVS 3.341 CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)Cl)O

IUPAC InChI

InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1

IUPAC InChI key

LGUUOHMUYOBFQP-MAARLIENSA-N
72X

wwPDB Information

Atom count

81 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned