Structural Complex
Chemical ID: A1C6V
IUPAC Name: (1S,4R)-4-(difluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C(NCc2ccncc2)CCC1
InChI: InChI=1S/C11H14N2/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10/h3,5-8,13H,1-2,4,9H2
InChI Key: XFRFQBBBBCMJEA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H19 F2 N2 O7 P
Molecular weight: 408.291
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1S,4R)-4-(difluoromethyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
OpenEye OEToolkits 3.1.0.0 (1~{S},4~{R})-4-[bis(fluoranyl)methyl]-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-2-ene-1-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1c(CNC2=CC(CC2C(F)F)C(=O)O)c(cnc1C)COP(=O)(O)O
InChI InChI 1.06 InChI=1S/C15H19F2N2O7P/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/h3-4,8,10,14,19-20H,2,5-6H2,1H3,(H,21,22)(H2,23,24,25)/t8-,10+/m0/s1
InChIKey InChI 1.06 HSIJRTUBQBABIM-WCBMZHEXSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@H](C[C@H]2C(F)F)C(O)=O)c1O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[CH](C[CH]2C(F)F)C(O)=O)c1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@H](C[C@H]2C(F)F)C(=O)O)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2C(F)F)C(=O)O)O
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