Structural Complex
Chemical ID: A1JB1
IUPAC Name: 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(Nc1ccc(N(Cc2nnn[nH]2)S(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChI: InChI=1S/C24H20N6O4S2/c31-35(32,18-9-3-1-4-10-18)27-22-15-16-23(21-14-8-7-13-20(21)22)30(17-24-25-28-29-26-24)36(33,34)19-11-5-2-6-12-19/h1-16,27H,17H2,(H,25,26,28,29)
InChI Key: FLZPGDPXNUORDC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H26 N6 O8 S2
Molecular weight: 638.671
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 2
Rotatable Bonds: 14
Heavy Atoms: 44
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H26N6O8S2/c1-41-19-7-11-21(12-8-19)43(37,38)33(17-27-29-31-32-30-27)25-15-16-26(24-6-4-3-5-23(24)25)34(18-28(35)36)44(39,40)22-13-9-20(42-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,35,36)(H,29,30,31,32)
InChIKey InChI 1.06 PKLJOBSFVPZDAS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(Cc3[nH]nnn3)[S](=O)(=O)c4ccc(OC)cc4)c5ccccc25
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(Cc2[nH]nnn2)c3ccc(c4c3cccc4)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(Cc2[nH]nnn2)c3ccc(c4c3cccc4)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC
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