Structural Complex
Chemical ID: A1CJQ
IUPAC Name: N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-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)NCCc1ccc(OCc2ccccc2)cc1
InChI: InChI=1S/C28H23N3O4/c32-27(14-11-22-7-4-8-24(19-22)30-28(33)26-16-18-35-31-26)29-17-15-21-9-12-25(13-10-21)34-20-23-5-2-1-3-6-23/h1-10,12-13,16,18-19H,15,17,20H2,(H,29,32)(H,30,33)
InChI Key: UYSXVEQYOUJXED-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H26 F N3 O5
Molecular weight: 527.543
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{3-[3-({(2S)-1-[4-(benzyloxy)-3-fluorophenyl]-3-hydroxypropan-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-(3-fluoranyl-4-phenylmethoxy-phenyl)-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(Cc2ccc(OCc3ccccc3)c(F)c2)CO)ccc1
InChI InChI 1.06 InChI=1S/C30H26FN3O5/c1-20-14-27(34-39-20)30(37)33-24-9-5-8-21(15-24)11-13-29(36)32-25(18-35)16-23-10-12-28(26(31)17-23)38-19-22-6-3-2-4-7-22/h2-10,12,14-15,17,25,35H,16,18-19H2,1H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKey InChI 1.06 KTXQMWHLAOWRAR-VWLOTQADSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccc(OCc4ccccc4)c(F)c3
SMILES CACTVS 3.385 Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccc(OCc4ccccc4)c(F)c3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccc(c(c3)F)OCc4ccccc4)CO
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccc(c(c3)F)OCc4ccccc4)CO
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