Chemical Components in the PDB

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MR0 : Summary

Code

MR0

One-letter code

X

Molecule name

N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide
OpenEye OEToolkits 1.5.0 N1-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-N5,N5-dipropyl-benzene-1,3,5-tricarboxamide

Formula

C33 H40 F2 N4 O5

Formal charge

0

Molecular weight

610.691 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1cc(cc(C(=O)N(CCC)CCC)c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3
SMILES CACTVS 3.341 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)CNCc3cccc(OC)c3)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(CNCc3cccc(c3)OC)O)C(=O)N
Canonical SMILES CACTVS 3.341 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(OC)c3)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H](CNCc3cccc(c3)OC)O)C(=O)N

IUPAC InChI

InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1

IUPAC InChI key

XIQAKRFMIYGAIR-XZWHSSHBSA-N
MR0

wwPDB Information

Atom count

84 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned