74S

9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole

Created:	2016-10-20
Last modified:	2016-11-02

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1 entries where 74S is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	70
Chiral Atom Count	2
Bond Count	76
Aromatic Bond Count	26

2D diagram of 74S

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Chemical Component Summary
Name	9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole
Systematic Name (OpenEye OEToolkits)	9-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole
Formula	C₃₁ H₃₄ N₅
Molecular Weight	476.635
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[N+]1(CCc2ccccc2)[CH]3CC[CH]1C[CH](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4
SMILES	OpenEye OEToolkits	2.0.6	C[N+]1(C2CCC1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7
Canonical SMILES	CACTVS	3.385	C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)Cn4c5ccccc5c6c4cccc6)CCc7ccccc7
InChI	InChI	1.03	InChI=1S/C31H34N5/c1-36(18-17-23-9-3-2-4-10-23)26-15-16-27(36)20-25(19-26)35-22-24(32-33-35)21-34-30-13-7-5-11-28(30)29-12-6-8-14-31(29)34/h2-14,22,25-27H,15-21H2,1H3/q+1/t25-,26-,27+,36+
InChIKey	InChI	1.03	DLTSAPZJTNDMKP-OYZUSPJKSA-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.