SG8

3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide

Created:	2014-06-19
Last modified:	2014-07-23

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1 entries where SG8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	22

2D diagram of SG8

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Chemical Component Summary
Name	3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-chloranyl-4,7-bis(fluoranyl)-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
Formula	C₂₈ H₂₆ Cl F₂ N₃ O S
Molecular Weight	526.04
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(NC)CC3)Cc5cccc(c4ccncc4)c5
SMILES	CACTVS	3.385	CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
SMILES	OpenEye OEToolkits	1.7.6	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
Canonical SMILES	CACTVS	3.385	CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl
InChI	InChI	1.03	InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-
InChIKey	InChI	1.03	RXZDWPYJFCAZCW-MEMLXQNLSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.