ISDA: 9PRH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CJL

IUPAC Name: N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccon1

InChI: InChI=1S/C10H8N2O2/c13-10(9-6-7-14-12-9)11-8-4-2-1-3-5-8/h1-7H,(H,11,13)

InChI Key: FHWATVOZWKYOLM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H17 N3 O5

Molecular weight: 343.334

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[3-[3-[[(2~{R})-2,3-bis(oxidanyl)propyl]amino]-3-oxidanylidene-prop-1-ynyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CO)ccc1
InChI	InChI	1.06	InChI=1S/C17H17N3O5/c1-11-7-15(20-25-11)17(24)19-13-4-2-3-12(8-13)5-6-16(23)18-9-14(22)10-21/h2-4,7-8,14,21-22H,9-10H2,1H3,(H,18,23)(H,19,24)/t14-/m1/s1
InChIKey	InChI	1.06	GHIQANNJNVHKPU-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@@H](O)CO
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NCC(CO)O