Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LBM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)
2 InChIKey InChI 1.03 LQBVNQSMGBZMKD-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1c(Cl)ccc(c1)C8=C(CN2CCN(CC2)c5cc(Oc4cc3c(ncc3)nc4)c(cc5)C(=O)NS(c7ccc(NCC6CCOCC6)c(c7)[N+]([O-])=O)(=O)=O)CCC(C)(C8)C
4 SMILES CACTVS 3.385 CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4
5 SMILES OpenEye OEToolkits 2.0.7 CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C
6 Canonical SMILES CACTVS 3.385 CC1(C)CCC(=C(C1)c2ccc(Cl)cc2)CN3CCN(CC3)c4ccc(C(=O)N[S](=O)(=O)c5ccc(NCC6CCOCC6)c(c5)[N+]([O-])=O)c(Oc7cnc8[nH]ccc8c7)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCC(=C(C1)c2ccc(cc2)Cl)CN3CCN(CC3)c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)C