Structural Complex
Chemical ID: A1JKR
IUPAC Name: 2-[[4-[3-[3-[4-[(2-carboxyphenyl)amino]-2-chloranyl-phenoxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-chloranyl-phenyl]amino]benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Nc2ccc(OCCCNCCCOc3ccc(Nc4ccccc4)cc3)cc2)cc1
InChI: InChI=1S/C30H33N3O2/c1-3-9-25(10-4-1)32-27-13-17-29(18-14-27)34-23-7-21-31-22-8-24-35-30-19-15-28(16-20-30)33-26-11-5-2-6-12-26/h1-6,9-20,31-33H,7-8,21-24H2
InChI Key: YABYXRVNHXGFMT-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C34 H35 Cl2 N3 O7
Molecular weight: 668.564
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 19
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[[4-[3-[3-[4-[(2-carboxyphenyl)amino]-2-chloranyl-phenoxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-chloranyl-phenyl]amino]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C34H35Cl2N3O7/c35-27-21-23(37-29-9-3-1-7-25(29)33(41)42)11-13-31(27)45-19-5-15-39(17-18-40)16-6-20-46-32-14-12-24(22-28(32)36)38-30-10-4-2-8-26(30)34(43)44/h1-4,7-14,21-22,37-38,40H,5-6,15-20H2,(H,41,42)(H,43,44)
InChIKey InChI 1.06 LSCCJHCDMCYODT-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OCCN(CCCOc1ccc(Nc2ccccc2C(O)=O)cc1Cl)CCCOc3ccc(Nc4ccccc4C(O)=O)cc3Cl
SMILES CACTVS 3.385 OCCN(CCCOc1ccc(Nc2ccccc2C(O)=O)cc1Cl)CCCOc3ccc(Nc4ccccc4C(O)=O)cc3Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)Nc2ccc(c(c2)Cl)OCCCN(CCCOc3ccc(cc3Cl)Nc4ccccc4C(=O)O)CCO
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)O)Nc2ccc(c(c2)Cl)OCCCN(CCCOc3ccc(cc3Cl)Nc4ccccc4C(=O)O)CCO
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