ISDA: 28EH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1FBS

IUPAC Name: (2~{R})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfo-propanoic 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: C11 H15 N2 O10 P S

Molecular weight: 398.283

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfo-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H15N2O10PS/c1-6-10(14)8(7(2-12-6)4-23-24(17,18)19)3-13-9(11(15)16)5-25(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H,20,21,22)/b13-3+/t9-/m0/s1
InChIKey	InChI	1.06	ZKFNKQWIZOZZCJ-BIMOUXMDSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[S](O)(=O)=O)C(O)=O)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[S](O)(=O)=O)C(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CS(=O)(=O)O)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS(=O)(=O)O)C(=O)O)O