Structural Complex
Chemical ID: A1JIU
IUPAC Name: (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-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](c4ccccc4)C4CCCCC4)C3)nn2)cc1
InChI: InChI=1S/C26H31N3OS/c1-4-10-20(11-5-1)24-19-29(28-27-24)23-16-17-30-25(18-23)31-26(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-2,4-7,10-13,19,22-23,25-26H,3,8-9,14-18H2/t23-,25-,26+/m0/s1
InChI Key: FXXMOEHNRXVLQY-AYRHNUGRSA-N
Physiochemical Descriptor:
Formula: C28 H32 F3 N3 O5 S
Molecular weight: 579.631
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(~{R})-(2-methylphenyl)-(1-oxidanylcyclohexyl)methyl]sulfanyl-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/C28H32F3N3O5S/c1-15-7-3-4-8-17(15)26(28(38)9-5-2-6-10-28)40-27-25(37)23(24(36)21(14-35)39-27)34-13-20(32-33-34)16-11-18(29)22(31)19(30)12-16/h3-4,7-8,11-13,21,23-27,35-38H,2,5-6,9-10,14H2,1H3/t21-,23+,24+,25-,26-,27+/m1/s1
InChIKey InChI 1.06 URNHDQNEVNGJOB-CCUOSZMHSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ccccc1[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)CCCCC5
SMILES CACTVS 3.385 Cc1ccccc1[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)C5(O)CCCCC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1ccccc1[C@H](C2(CCCCC2)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 Cc1ccccc1C(C2(CCCCC2)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 156636797
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