Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H0Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
2 InChIKey InChI 1.03 ZGERKAMDOWOUTN-NLRVBDNBSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1nc(ccc1)c2ccc5c(c2)/C(=N/Nc3nc4ccccc4s3)CCC5
4 SMILES CACTVS 3.385 OC(=O)c1cccc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
5 SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5cccc(n5)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(n1)c2ccc3CCC\C(=N/Nc4sc5ccccc5n4)c3c2
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5cccc(n5)C(=O)O