Structural Complex
Chemical ID: A1CR8
IUPAC Name: (2S)-2-{(2Z)-2-[({6-methyl-5-oxo-3-[(phosphonooxy)methyl]-2,5-dihydropyridin-4-yl}methyl)imino]ethyl}pentanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccncc1
InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H23 N2 O7 P
Molecular weight: 374.326
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 25
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]ethyl}pentanoic acid
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[(2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]ethyl]pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Oc1c(C/N=C\CC(CCC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChI InChI 1.06 InChI=1S/C15H23N2O7P/c1-3-4-11(15(19)20)5-6-16-8-13-12(9-24-25(21,22)23)7-17-10(2)14(13)18/h6-7,11,18H,3-5,8-9H2,1-2H3,(H,19,20)(H2,21,22,23)/b16-6-/t11-/m0/s1
InChIKey InChI 1.06 JASYSGHHEXWMFI-JHJXWGGOSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@@H](CC=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES CACTVS 3.385 CCC[CH](CC=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC[C@@H](C/C=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(CC=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
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