Chemical Components in the PDB

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1M0 : Summary

Code

1M0

One-letter code

X

Molecule name

1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
OpenEye OEToolkits 1.7.6 2-phenyl-1-[(2R)-1-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]pent-4-en-2-yl]benzimidazole

Formula

C38 H32 N4 O

Formal charge

0

Molecular weight

560.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccccc1n(c2c6ccc(OCC(n4c5ccccc5nc4c3ccccc3)C\C=C)cc6)Cc7ccccc7
SMILES CACTVS 3.370 C=CC[CH](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
SMILES OpenEye OEToolkits 1.7.6 C=CCC(COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
Canonical SMILES CACTVS 3.370 C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7

IUPAC InChI

InChI=1S/C38H32N4O/c1-2-13-31(42-36-21-12-10-19-34(36)40-38(42)29-16-7-4-8-17-29)27-43-32-24-22-30(23-25-32)37-39-33-18-9-11-20-35(33)41(37)26-28-14-5-3-6-15-28/h2-12,14-25,31H,1,13,26-27H2/t31-/m1/s1

IUPAC InChI key

VETKHSOXOHNPCG-WJOKGBTCSA-N
1M0

wwPDB Information

Atom count

75 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-26

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned