Structural Complex
Chemical ID: A1JIW
IUPAC Name: (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-methylpyridin-2-yl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(-c2cn([C@H]3CCO[C@@H](S[C@H](c4ccccn4)C4CCCCC4)C3)nn2)cc1
InChI: InChI=1S/C25H30N4OS/c1-3-9-19(10-4-1)23-18-29(28-27-23)21-14-16-30-24(17-21)31-25(20-11-5-2-6-12-20)22-13-7-8-15-26-22/h1,3-4,7-10,13,15,18,20-21,24-25H,2,5-6,11-12,14,16-17H2/t21-,24-,25-/m0/s1
InChI Key: HPQWQQDCWATHKH-TUSQITKMSA-N
Physiochemical Descriptor:
Formula: C27 H29 F5 N4 O5 S
Molecular weight: 616.600
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(~{R})-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-(3-methylpyridin-2-yl)methyl]sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H29F5N4O5S/c1-13-3-2-8-33-20(13)24(26(40)4-6-27(31,32)7-5-26)42-25-23(39)21(22(38)18(12-37)41-25)36-11-17(34-35-36)14-9-15(28)19(30)16(29)10-14/h2-3,8-11,18,21-25,37-40H,4-7,12H2,1H3/t18-,21+,22+,23-,24-,25+/m1/s1
InChIKey InChI 1.06 IZMODIXZHBQMGN-SUVLSFNQSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccnc1[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5
SMILES CACTVS 3.385 Cc1cccnc1[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCC(F)(F)CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cccnc1[C@H](C2(CCC(CC2)(F)F)O)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccnc1C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)O
Chemical Database Mapping
Database Reference ID
PubChem 156636738
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