ISDA: 3PS3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L53

IUPAC Name: 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(C#Cc1ccccc1)#Cc1ccccc1

InChI: InChI=1S/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H

InChI Key: HMQFJYLWNWIYKQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 N3 O4

Molecular weight: 377.393

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 5

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits	3.1.0.0	4-[4-(4-aminophenyl)buta-1,3-diynyl]-~{N}-[(2~{S},3~{S})-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ccc(C#CC#Cc2ccc(cc2)C(=O)NC(C(=O)NO)C(C)O)cc1
InChI	InChI	1.06	InChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19-/m0/s1
InChIKey	InChI	1.06	SNVYDNOGPYZQEV-LIRRHRJNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILES	CACTVS	3.385	C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O

Chemical Database Mapping

Database	Reference ID
PubChem	52946515