ISDA: 31DF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J85

IUPAC Name: PLP-phenelzine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=N/NCCc1ccccc1)\c1ccncc1

InChI: InChI=1S/C14H15N3/c1-2-4-13(5-3-1)8-11-16-17-12-14-6-9-15-10-7-14/h1-7,9-10,12,16H,8,11H2/b17-12+

InChI Key: QXUKDLDJQJPYMH-SFQUDFHCSA-N

Physiochemical Descriptor:

Formula: C16 H20 N3 O5 P

Molecular weight: 365.321

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[6-methyl-5-oxidanyl-4-[(~{E})-(2-phenylethylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H20N3O5P/c1-12-16(20)15(14(9-17-12)11-24-25(21,22)23)10-19-18-8-7-13-5-3-2-4-6-13/h2-6,9-10,18,20H,7-8,11H2,1H3,(H2,21,22,23)/b19-10+
InChIKey	InChI	1.06	FKEPBPLJOPQKKR-VXLYETTFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(\C=N\NCCc2ccccc2)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NNCCc2ccccc2)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/NCCc2ccccc2)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NNCCc2ccccc2)O