Structural Complex
Chemical ID: A1IO4
IUPAC Name: ethyl 3-[[2-[[[4-(~{N}'-hexoxycarbonylcarbamimidoyl)phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccn1)c1ccc2[nH]c(CNc3ccccc3)nc2c1
InChI: InChI=1S/C20H17N5O/c26-20(25-18-8-4-5-11-21-18)14-9-10-16-17(12-14)24-19(23-16)13-22-15-6-2-1-3-7-15/h1-12,22H,13H2,(H,23,24)(H,21,25,26)
InChI Key: YQOSSVXKZFQGOL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C34 H41 N7 O5
Molecular weight: 627.733
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 18
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ethyl 3-[[2-[[[4-(~{N}'-hexoxycarbonylcarbamimidoyl)phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey InChI 1.06 KSGXQBZTULBEEQ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1
SMILES CACTVS 3.385 CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N
SMILES OpenEye OEToolkits 2.0.7 CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N
Chemical Database Mapping
Database Reference ID
DrugBank DB06695
PubChem 135565674,213023,6445226,9578572
ChEBI 70746
ZINC ZINC000003943279
SureChEMBL SCHEMBL505829
HMDB HMDB0015641
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