Chemical Components in the PDB

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9MD : Summary

Code

9MD

One-letter code

X

Molecule name

(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
OpenEye OEToolkits 2.0.6 (2~{S})-2-[6-chloranyl-2-(4-chlorophenyl)-5-fluoranyl-benzimidazol-1-yl]-~{N}-cyclohexyl-2-[(2~{S})-oxan-2-yl]ethanamide

Formula

C26 H28 Cl2 F N3 O2

Formal charge

0

Molecular weight

504.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c2c(n(c(c1ccc(cc1)Cl)n2)C(C3CCCCO3)C(=O)NC4CCCCC4)cc(Cl)c5F
SMILES CACTVS 3.385 Fc1cc2nc(n([CH]([CH]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl
Canonical SMILES CACTVS 3.385 Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2[C@@H]([C@@H]4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl

IUPAC InChI

InChI=1S/C26H28Cl2FN3O2/c27-17-11-9-16(10-12-17)25-31-21-15-20(29)19(28)14-22(21)32(25)24(23-8-4-5-13-34-23)26(33)30-18-6-2-1-3-7-18/h9-12,14-15,18,23-24H,1-8,13H2,(H,30,33)/t23-,24-/m0/s1

IUPAC InChI key

GSCSJUCYZMUKCP-ZEQRLZLVSA-N
9MD

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned