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Summary Geometry Related PDB entries

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Summary

Name:	5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
Formula:	C27 H34 Cl F2 N3 O4 S
Formal charge:	0
Formula weight:	570.091 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
OpenEye OEToolkits	2.0.7	5-chloranyl-4-(cyclopentylmethoxy)-~{N}-[4-[[(1~{S},2~{S})-2-(dimethylamino)cyclohexyl]amino]-2-fluoranyl-phenyl]sulfonyl-2-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCCC2)cc1F
InChI	InChI	1.06	InChI=1S/C27H34ClF2N3O4S/c1-33(2)24-10-6-5-9-23(24)31-18-11-12-26(22(30)13-18)38(35,36)32-27(34)19-14-20(28)25(15-21(19)29)37-16-17-7-3-4-8-17/h11-15,17,23-24,31H,3-10,16H2,1-2H3,(H,32,34)/t23-,24-/m0/s1
InChIKey	InChI	1.06	ONUSAXHNRAIZSE-ZEQRLZLVSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F
SMILES	CACTVS	3.385	CN(C)[CH]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)OCC4CCCC4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)OCC4CCCC4)Cl

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