Chemical Components in the PDB

pdbe.org/chem
spacer

0LT : Summary

Code

0LT

One-letter code

X

Molecule name

N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
OpenEye OEToolkits 1.7.6 4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4S)-4-(phenylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-yl-benzamide

Formula

C27 H38 N2 O4

Formal charge

0

Molecular weight

454.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2Cc3ccccc3)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
Canonical SMILES CACTVS 3.370 COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N(C[C@@H]1CNC[C@H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC

IUPAC InChI

InChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1

IUPAC InChI key

PHCCFIGNVNPMML-RPWUZVMVSA-N
0LT

wwPDB Information

Atom count

71 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-03-01

Status

Released

Obsoleted

Not Assigned