Chemical Components in the PDB

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012 : Summary

Code

012

One-letter code

X

Molecule name

(4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
OpenEye OEToolkits 1.5.0 (4S)-N-[(2S,3R)-4-[(3-dimethylaminophenyl)methylamino]-3-hydroxy-1-phenyl-butan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxo-imidazolidine-4-carboxamide

Formula

C31 H39 N5 O4

Formal charge

0

Molecular weight

545.672 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3NC(C(=O)NC(Cc1ccccc1)C(O)CNCc2cccc(N(C)C)c2)CN3Cc4cc(OC)ccc4
SMILES CACTVS 3.341 COc1cccc(CN2C[CH](NC2=O)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(c4)N(C)C)c1
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)N3)Cc4cccc(c4)OC)O
Canonical SMILES CACTVS 3.341 COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)N3)Cc4cccc(c4)OC)O

IUPAC InChI

InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1

IUPAC InChI key

MCBWJRZWLSXSBN-YTCPBCGMSA-N
012

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned