Structural Complex
Chemical ID: A1DBF
IUPAC Name: 4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopenta-1,3-diene-1-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=CC(NCc2ccncc2)=CC1
InChI: InChI=1S/C11H12N2/c1-2-4-11(3-1)13-9-10-5-7-12-8-6-10/h1,3-8,13H,2,9H2
InChI Key: KRXIWZGYQHPNBV-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H16 N3 O7 P
Molecular weight: 381.277
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopenta-1,3-diene-1-carboxylic acid
OpenEye OEToolkits 3.1.0.0 4-cyano-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopenta-1,3-diene-1-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1c(CNC=2C=C(CC=2C#N)C(=O)O)c(cnc1C)COP(=O)(O)O
InChI InChI 1.06 InChI=1S/C15H16N3O7P/c1-8-14(19)12(11(5-17-8)7-25-26(22,23)24)6-18-13-3-9(15(20)21)2-10(13)4-16/h3,5,18-19H,2,6-7H2,1H3,(H,20,21)(H2,22,23,24)
InChIKey InChI 1.06 QWDOGZGJXXJIDZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C#N)c1O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C#N)c1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(=C2)C(=O)O)C#N)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(=C2)C(=O)O)C#N)O
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