ISDA: 9I4H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZ5

IUPAC Name: N-[(5P)-3-hydroxy-5-{(3P)-3-[4-(hydroxymethyl)-3-nitrophenyl]-1,2-oxazol-5-yl}pyridine-2-carbonyl]glycine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(-c3cccnc3)on2)cc1

InChI: InChI=1S/C14H10N2O/c1-2-5-11(6-3-1)13-9-14(17-16-13)12-7-4-8-15-10-12/h1-10H

InChI Key: REEGLRDTPSFUGV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H14 N4 O8

Molecular weight: 414.326

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(5P)-3-hydroxy-5-{(3P)-3-[4-(hydroxymethyl)-3-nitrophenyl]-1,2-oxazol-5-yl}pyridine-2-carbonyl]glycine
OpenEye OEToolkits	3.1.0.0	2-[[5-[3-[4-(hydroxymethyl)-3-nitro-phenyl]-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CNC(=O)c1ncc(cc1O)c1cc(no1)c1cc(c(CO)cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C18H14N4O8/c23-8-10-2-1-9(3-13(10)22(28)29)12-5-15(30-21-12)11-4-14(24)17(19-6-11)18(27)20-7-16(25)26/h1-6,23-24H,7-8H2,(H,20,27)(H,25,26)
InChIKey	InChI	1.06	HJSCSBRLOWROBA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1[N+]([O-])=O)c2cc(on2)c3cnc(c(O)c3)C(=O)NCC(O)=O
SMILES	CACTVS	3.385	OCc1ccc(cc1[N+]([O-])=O)c2cc(on2)c3cnc(c(O)c3)C(=O)NCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O)[N+](=O)[O-])CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O)[N+](=O)[O-])CO