Structural Complex
Chemical ID: A1CSF
IUPAC Name: (1S,4E)-3-(difluoromethylidene)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopentane-1-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1CCC/C1=N\Cc1ccncc1
InChI: InChI=1S/C12H14N2/c1-10-3-2-4-12(10)14-9-11-5-7-13-8-6-11/h5-8H,1-4,9H2/b14-12+
InChI Key: QNKLLFGURJUKIR-WYMLVPIESA-N
Physiochemical Descriptor:
Formula: C15 H17 F2 N2 O7 P
Molecular weight: 406.275
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1S,4E)-3-(difluoromethylidene)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopentane-1-carboxylic acid
OpenEye OEToolkits 3.1.0.0 (1~{S},4~{E})-3-[bis(fluoranyl)methylidene]-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentane-1-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1c(C\N=C\2/CC(C\C/2=C(/F)F)C(=O)O)c(cnc1C)COP(=O)(O)O
InChI InChI 1.06 InChI=1S/C15H17F2N2O7P/c1-7-13(20)11(9(4-18-7)6-26-27(23,24)25)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h4,8,20H,2-3,5-6H2,1H3,(H,21,22)(H2,23,24,25)/b19-12+/t8-/m0/s1
InChIKey InChI 1.06 CGAUSXISDNYHHU-ARSGFDSNSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=C2C[C@H](CC2=C(F)F)C(O)=O)c1O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=C2C[CH](CC2=C(F)F)C(O)=O)c1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\C[C@H](CC2=C(F)F)C(=O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(CC2=C(F)F)C(=O)O)O
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