Structural Complex
Chemical ID: A1JNS
IUPAC Name: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[1-[(3-fluorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]amino]-2-azanyl-butanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Cn2cc(CNC[C@@H]3CC[C@H](n4cnc5cncnc54)O3)nn2)cc1
InChI: InChI=1S/C20H22N8O/c1-2-4-15(5-3-1)11-27-12-16(25-26-27)8-21-9-17-6-7-19(29-17)28-14-24-18-10-22-13-23-20(18)28/h1-5,10,12-14,17,19,21H,6-9,11H2/t17-,19+/m0/s1
InChI Key: REURUAYPEACVCC-PKOBYXMFSA-N
Physiochemical Descriptor:
Formula: C24 H29 F N10 O5
Molecular weight: 556.549
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 5
Rotatable Bonds: 15
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[1-[(3-fluorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]amino]-2-azanyl-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H29FN10O5/c25-14-3-1-2-13(6-14)7-34-9-15(31-32-34)8-33(5-4-16(26)24(38)39)10-17-19(36)20(37)23(40-17)35-12-30-18-21(27)28-11-29-22(18)35/h1-3,6,9,11-12,16-17,19-20,23,36-37H,4-5,7-8,10,26H2,(H,38,39)(H2,27,28,29)/t16-,17+,19+,20+,23+/m0/s1
InChIKey InChI 1.06 XQJBERQHZDERSM-GMDRLUGNSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4cn(Cc5cccc(F)c5)nn4)C(O)=O
SMILES CACTVS 3.385 N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4cn(Cc5cccc(F)c5)nn4)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)Cn2cc(nn2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)Cn2cc(nn2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
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