Structural Complex
Chemical ID: A1JSV
IUPAC Name: [4-[(~{E})-[(3~{S})-7-bromanyl-1-oxidanyl-2-oxidanylidene-3,4-dihydroquinolin-3-yl]iminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccccc2C[C@@H]1/N=C/c1ccncc1
InChI: InChI=1S/C15H13N3O/c19-15-14(17-10-11-5-7-16-8-6-11)9-12-3-1-2-4-13(12)18-15/h1-8,10,14H,9H2,(H,18,19)/b17-10+/t14-/m0/s1
InChI Key: XEUKQVDCNSZEIH-FBJMNJBLSA-N
Physiochemical Descriptor:
Formula: C17 H17 Br N3 O7 P
Molecular weight: 486.211
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [4-[(~{E})-[(3~{S})-7-bromanyl-1-oxidanyl-2-oxidanylidene-3,4-dihydroquinolin-3-yl]iminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C17H17BrN3O7P/c1-9-16(22)13(11(6-19-9)8-28-29(25,26)27)7-20-14-4-10-2-3-12(18)5-15(10)21(24)17(14)23/h2-3,5-7,14,22,24H,4,8H2,1H3,(H2,25,26,27)/b20-7+/t14-/m0/s1
InChIKey InChI 1.06 UQUILLQNUHAKFL-UJMBYILYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2Cc3ccc(Br)cc3N(O)C2=O)c1O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2Cc3ccc(Br)cc3N(O)C2=O)c1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2Cc3ccc(cc3N(C2=O)O)Br)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2Cc3ccc(cc3N(C2=O)O)Br)O
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