Chemical Components in the PDB

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0US : Summary

Code

0US

One-letter code

X

Molecule name

N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[cis-4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl}-3-(prop-2-en-1-ylsulfamoyl)benzamide
OpenEye OEToolkits 1.7.6 N-[1-[4-(hydroxymethyl)cyclohexyl]-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide

Formula

C30 H39 N5 O4 S

Formal charge

0

Molecular weight

565.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC/C=C)c1cccc(c1)C(=O)Nc2nc4cc(ccc4n2C3CCC(CO)CC3)CN5CCCCC5
SMILES CACTVS 3.370 OC[CH]1CC[CH](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
SMILES OpenEye OEToolkits 1.7.6 C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5
Canonical SMILES CACTVS 3.370 OC[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3cccc(c3)[S](=O)(=O)NCC=C)nc4cc(CN5CCCCC5)ccc24
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCNS(=O)(=O)c1cccc(c1)C(=O)Nc2nc3cc(ccc3n2C4CCC(CC4)CO)CN5CCCCC5

IUPAC InChI

InChI=1S/C30H39N5O4S/c1-2-15-31-40(38,39)26-8-6-7-24(19-26)29(37)33-30-32-27-18-23(20-34-16-4-3-5-17-34)11-14-28(27)35(30)25-12-9-22(21-36)10-13-25/h2,6-8,11,14,18-19,22,25,31,36H,1,3-5,9-10,12-13,15-17,20-21H2,(H,32,33,37)/t22-,25+

IUPAC InChI key

LWJAHJMKAARBCO-WZJNIGMMSA-N
0US

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

2012-06-22

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned