Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : X0B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
2 InChIKey InChI 1.03 JKMWZKPAXZBYEH-JWHWKPFMSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1nc(sc1CCCOc2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
4 SMILES CACTVS 3.385 NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3)cc1
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O
6 Canonical SMILES CACTVS 3.385 NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3)cc1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O