Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YHB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C43H50N10O5S/c1-25(27-10-12-28(13-11-27)37-26(2)46-24-59-37)47-41(57)34-21-30(54)23-53(34)42(58)38(43(3,4)5)48-40(56)29-14-15-45-36(20-29)52-18-16-51(17-19-52)33-22-32(49-50-39(33)44)31-8-6-7-9-35(31)55/h6-15,20,22,24-25,30,34,38,54-55H,16-19,21,23H2,1-5H3,(H2,44,50)(H,47,57)(H,48,56)/t25-,30+,34-,38+/m0/s1
2 InChIKey InChI 1.06 UTVJRQFHWBOCCR-IKYVMSNGSA-N
3 SMILES ACDLabs 12.01 Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)c1ccnc(c1)N1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C
4 SMILES CACTVS 3.385 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O
6 Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)c2ccnc(c2)N3CCN(CC3)c4cc(nnc4N)c5ccccc5O)C(C)(C)C)c6ccc(cc6)c7scnc7C
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)c4ccnc(c4)N5CCN(CC5)c6cc(nnc6N)c7ccccc7O)O