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Summary Geometry Related PDB entries

Q80

Summary

Name:	2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
Formula:	C22 H21 Cl F3 N3 O2 S
Formal charge:	0
Formula weight:	483.934 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
OpenEye OEToolkits	1.5.0	2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
SMILES_CANONICAL	CACTVS	3.341	FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
SMILES	CACTVS	3.341	FC(F)(F)c1ccc(SC[CH]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
InChI	InChI	1.03	InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
InChIKey	InChI	1.03	QJIXKBNNYAEGKH-PZJWPPBQSA-N

221716

PDB entries from 2024-06-26

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