ISDA: 2OAT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PFM

IUPAC Name: 1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOSPHONOXY)METHYL)-4-PYRIDOXAL-5-OXO-6-HEPTENATE

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: C14 H19 N2 O8 P

Molecular weight: 374.283

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 6

Rotatable Bonds: 14

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2S,4Z,6E)-2-amino-5-hydroxy-7-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hepta-4,6-dienoic acid
OpenEye OEToolkits	1.5.0	(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]hepta-4,6-dienoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)C/C=C(\O)/C=C/c1c(cnc(c1O)C)COP(=O)(O)O
SMILES_CANONICAL	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(/C=C/C(O)=C/C[C@H](N)C(O)=O)c1O
SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(C=CC(O)=CC[CH](N)C(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)\C=C\C(=C\C[C@@H](C(=O)O)N)\O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=CC(=CCC(C(=O)O)N)O)O
InChI	InChI	1.03	InChI=1S/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2-4,6,12,17-18H,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,10-3-/t12-/m0/s1
InChIKey	InChI	1.03	FKVMVCAAQIJMAO-UGEYCXAUSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	5289139
ZINC	ZINC000033821463