Chemical Components in the PDB

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NH7 : Summary

Code

NH7

One-letter code

X

Molecule name

2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
OpenEye OEToolkits 1.5.0 2-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide

Formula

C30 H27 Cl N4 O4

Formal charge

0

Molecular weight

543.013 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NN1CCOCC1)c4cc2cc(oc2c(c3ccccc3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C
SMILES CACTVS 3.341 Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1C(c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O
Canonical SMILES CACTVS 3.341 Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O

IUPAC InChI

InChI=1S/C30H27ClN4O4/c1-34-19-32-18-26(34)30(37,23-7-9-24(31)10-8-23)27-17-21-15-22(29(36)33-35-11-13-38-14-12-35)16-25(28(21)39-27)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3,(H,33,36)/t30-/m0/s1

IUPAC InChI key

DEXSDZQNSUQUAY-PMERELPUSA-N
NH7

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned