ISDA: 9WU1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB8

IUPAC Name: (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-phenyl-propanoic acid

Formal Charge: 0

Type: D-peptide linking

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCc2ccncc2)cc1

InChI: InChI=1S/C14H16N2/c1-2-4-13(5-3-1)6-11-16-12-14-7-9-15-10-8-14/h1-5,7-10,16H,6,11-12H2

InChI Key: ZDYQMRLEDAVDMT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H21 N2 O7 P

Molecular weight: 396.332

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H21N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8,15,19-20H,7,9-10H2,1H3,(H,21,22)(H2,23,24,25)/t15-/m1/s1
InChIKey	InChI	1.06	JXJRIGSOQAQLLI-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](Cc2ccccc2)C(O)=O)c1O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccccc2)C(O)=O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](Cc2ccccc2)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccccc2)C(=O)O)O