ISDA: 9PRG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CJK

IUPAC Name: N-[3-(3-{[(1S)-2-hydroxy-1-phenylethyl]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(C#Cc1cccc(NC(=O)c2ccon2)c1)NCc1ccccc1

InChI: InChI=1S/C20H15N3O3/c24-19(21-14-16-5-2-1-3-6-16)10-9-15-7-4-8-17(13-15)22-20(25)18-11-12-26-23-18/h1-8,11-13H,14H2,(H,21,24)(H,22,25)

InChI Key: QJDKCYVRGDCYFZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 N3 O4

Molecular weight: 389.404

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(CO)c2ccccc2)ccc1
InChI	InChI	1.06	InChI=1S/C22H19N3O4/c1-15-12-19(25-29-15)22(28)23-18-9-5-6-16(13-18)10-11-21(27)24-20(14-26)17-7-3-2-4-8-17/h2-9,12-13,20,26H,14H2,1H3,(H,23,28)(H,24,27)/t20-/m1/s1
InChIKey	InChI	1.06	CNNFJBGHADUJRI-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)c3ccccc3
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(CO)c3ccccc3