Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YKL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C46H59ClFN7O8S/c1-30-7-12-40(48)46(60-4,28-53-15-16-54-17-19-61-25-35(54)23-53)41-33(13-18-62-41)22-55-27-45(14-5-6-31-20-34(47)9-10-37(31)45)29-63-39-11-8-32(21-38(39)55)42(56)50-64(58,26-30)51-43(57)36-24-52(2)49-44(36)59-3/h8-12,20-21,24,30,33,35,41H,5-7,13-19,22-23,25-29H2,1-4H3,(H,50,51,56,57,58)/b40-12-/t30-,33-,35-,41+,45-,46+,64-/m0/s1
2 InChIKey InChI 1.06 ZIQIEGUTYXQCOR-SWIREPECSA-N
3 SMILES ACDLabs 12.01 Cn1cc(c(OC)n1)C(=O)NS1(=O)=NC(=O)c2cc3N(CC4(CCCc5cc(Cl)ccc54)COc3cc2)CC2CCOC2C(CN2CC3COCCN3CC2)(OC)C(F)=CCC(C)C1
4 SMILES CACTVS 3.385 COc1nn(C)cc1C(=O)N[S]2(=NC(=O)c3ccc4OC[C]5(CCCc6cc(Cl)ccc56)CN(C[CH]7CCO[CH]7[C](CN8CCN9CCOC[CH]9C8)(OC)C(=CC[CH](C)C2)F)c4c3)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC1CC=C(C(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOCC9C8)OC)F
6 Canonical SMILES CACTVS 3.385 COc1nn(C)cc1C(=O)N[S@]2(=NC(=O)c3ccc4OC[C@]5(CCCc6cc(Cl)ccc56)CN(C[C@@H]7CCO[C@H]7[C@](CN8CCN9CCOC[C@@H]9C8)(OC)/C(=C/C[C@H](C)C2)F)c4c3)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C/C=C(/[C@@]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)N=S(=O)(C1)NC(=O)c7cn(nc7OC)C)(CN8CCN9CCOC[C@@H]9C8)OC)\F