Structural Complex
Chemical ID: A1CJO
IUPAC Name: methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C#Cc1cccc(NC(=O)c2ccon2)c1)NCCc1ccccc1
InChI: InChI=1S/C21H17N3O3/c25-20(22-13-11-16-5-2-1-3-6-16)10-9-17-7-4-8-18(15-17)23-21(26)19-12-14-27-24-19/h1-8,12,14-15H,11,13H2,(H,22,25)(H,23,26)
InChI Key: DIPAORDJWGHPKR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H23 F2 N3 O6
Molecular weight: 511.474
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl {2,6-difluoro-4-[(2S)-3-hydroxy-2-(3-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}prop-2-ynamido)propyl]phenyl}acetate
OpenEye OEToolkits 3.1.0.0 methyl 2-[2,6-bis(fluoranyl)-4-[(2~{S})-2-[3-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]phenyl]prop-2-ynoylamino]-3-oxidanyl-propyl]phenyl]ethanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2cc(F)c(CC(=O)OC)c(F)c2)CO)ccc1
InChI InChI 1.06 InChI=1S/C26H23F2N3O6/c1-15-8-23(31-37-15)26(35)30-18-5-3-4-16(9-18)6-7-24(33)29-19(14-32)10-17-11-21(27)20(22(28)12-17)13-25(34)36-2/h3-5,8-9,11-12,19,32H,10,13-14H2,1-2H3,(H,29,33)(H,30,35)/t19-/m0/s1
InChIKey InChI 1.06 QQWQTAQLXYVABN-IBGZPJMESA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)Cc1c(F)cc(C[C@@H](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F
SMILES CACTVS 3.385 COC(=O)Cc1c(F)cc(C[CH](CO)NC(=O)C#Cc2cccc(NC(=O)c3cc(C)on3)c2)cc1F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3cc(c(c(c3)F)CC(=O)OC)F)CO
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3cc(c(c(c3)F)CC(=O)OC)F)CO
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