Structural Complex
Chemical ID: A1CJM
IUPAC Name: N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]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)NCCc1c[nH]cn1
InChI: InChI=1S/C18H15N5O3/c24-17(20-8-6-15-11-19-12-21-15)5-4-13-2-1-3-14(10-13)22-18(25)16-7-9-26-23-16/h1-3,7,9-12H,6,8H2,(H,19,21)(H,20,24)(H,22,25)
InChI Key: FXEVHVCHYKGCGP-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C20 H19 N5 O4
Molecular weight: 393.396
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[3-(3-{[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]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~{S})-1-(1~{H}-imidazol-4-yl)-3-oxidanyl-propan-2-yl]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)NC(Cc2c[NH]cn2)CO)ccc1
InChI InChI 1.06 InChI=1S/C20H19N5O4/c1-13-7-18(25-29-13)20(28)24-15-4-2-3-14(8-15)5-6-19(27)23-17(11-26)9-16-10-21-12-22-16/h2-4,7-8,10,12,17,26H,9,11H2,1H3,(H,21,22)(H,23,27)(H,24,28)/t17-/m0/s1
InChIKey InChI 1.06 PMDKHIVXRMHXIT-KRWDZBQOSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3c[nH]cn3
SMILES CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3c[nH]cn3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3c[nH]cn3)CO
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3c[nH]cn3)CO
Feedback Form
Name
Email
Institute
Feedback