Structural Complex
Chemical ID: A1JIR
IUPAC Name: (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-~{N}-pyridin-2-yl-ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccn1)[C@@H](S[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CCO1)C1CCCCC1
InChI: InChI=1S/C26H31N5O2S/c32-26(28-23-13-7-8-15-27-23)25(20-11-5-2-6-12-20)34-24-17-21(14-16-33-24)31-18-22(29-30-31)19-9-3-1-4-10-19/h1,3-4,7-10,13,15,18,20-21,24-25H,2,5-6,11-12,14,16-17H2,(H,27,28,32)/t21-,24-,25-/m0/s1
InChI Key: ALPCKJLSJMYAMB-TUSQITKMSA-N
Physiochemical Descriptor:
Formula: C29 H32 F5 N5 O6 S
Molecular weight: 673.651
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-~{N}-methyl-~{N}-pyridin-2-yl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H32F5N5O6S/c1-38(20-5-3-4-10-35-20)26(42)25(28(43)6-8-29(33,34)9-7-28)46-27-24(44-2)22(23(41)19(14-40)45-27)39-13-18(36-37-39)15-11-16(30)21(32)17(31)12-15/h3-5,10-13,19,22-25,27,40-41,43H,6-9,14H2,1-2H3/t19-,22+,23+,24-,25-,27+/m1/s1
InChIKey InChI 1.06 DGILDOSYEMCBPD-IXGXDNBZSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@H](C(=O)N(C)c4ccccn4)C5(O)CCC(F)(F)CC5
SMILES CACTVS 3.385 CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH](C(=O)N(C)c4ccccn4)C5(O)CCC(F)(F)CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(c1ccccn1)C(=O)[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)OC
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccccn1)C(=O)C(C2(CCC(CC2)(F)F)O)SC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)F)F)OC
Chemical Database Mapping
Database Reference ID
PubChem 156067944
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