Structural Complex
Chemical ID: A1ENL
IUPAC Name: 3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Formal Charge: -1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: [BH2-]1COc2ccc(Cn3cc(-c4cccs4)nn3)cc2O1
InChI: InChI=1S/C14H13BN3O2S/c1-2-14(21-5-1)11-8-18(17-16-11)7-10-3-4-12-13(6-10)20-15-9-19-12/h1-6,8H,7,9,15H2/q-1
InChI Key: HGNVDUSSKIBEMI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C15 H13 B N3 O6 S
Molecular weight: 374.156
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 6
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3,3-bis(oxidanyl)-9-[(4-thiophen-2-yl-1,2,3-triazol-1-yl)methyl]-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C15H13BN3O6S/c20-15(21)13-9(3-4-11-14(13)25-16(22,23)8-24-11)6-19-7-10(17-18-19)12-2-1-5-26-12/h1-5,7,22-23H,6,8H2,(H,20,21)/q-1
InChIKey InChI 1.06 FDTCVAUEKIBKHD-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14
SMILES CACTVS 3.385 OC(=O)c1c(Cn2cc(nn2)c3sccc3)ccc4OC[B-](O)(O)Oc14
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccs4)(O)O
SMILES OpenEye OEToolkits 2.0.7 [B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccs4)(O)O
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