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Summary Geometry Related PDB entries

9MD

Summary

Name:	(2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-yl]acetamide
Formula:	C26 H28 Cl2 F N3 O2
Formal charge:	0
Formula weight:	504.424 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c2c(n(c(c1ccc(cc1)Cl)n2)C(C3CCCCO3)C(=O)NC4CCCCC4)cc(Cl)c5F
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GSCSJUCYZMUKCP-ZEQRLZLVSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc2nc(n([C@@H]([C@@H]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
SMILES	CACTVS	3.385	Fc1cc2nc(n([CH]([CH]3CCCCO3)C(=O)NC4CCCCC4)c2cc1Cl)c5ccc(Cl)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2[C@@H]([C@@H]4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCO4)C(=O)NC5CCCCC5)Cl)F)Cl

218853

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