Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0O6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C64H88N14O8/c1-5-49(65-3)59(81)69-57-45(39-79)27-29-47-31-33-53(77(47)63(57)85)61(83)67-55(43-19-9-7-10-20-43)51-37-75(73-71-51)35-15-13-17-41-23-25-42(26-24-41)18-14-16-36-76-38-52(72-74-76)56(44-21-11-8-12-22-44)68-62(84)54-34-32-48-30-28-46(40-80)58(64(86)78(48)54)70-60(82)50(6-2)66-4/h7-12,19-26,37-38,45-50,53-58,65-66,79-80H,5-6,13-18,27-36,39-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)/t45-,46-,47+,48+,49+,50+,53+,54+,55+,56+,57+,58+/m1/s1
2 InChIKey InChI 1.03 XKEIDWZKJDOBEL-OKDMWEIPSA-N
3 SMILES ACDLabs 12.01 O=C9N1C(CCC1C(=O)NC(c2ccccc2)c3nnn(c3)CCCCc4ccc(cc4)CCCCn5nnc(c5)C(c6ccccc6)NC(=O)C8N7C(=O)C(NC(=O)C(NC)CC)C(CO)CCC7CC8)CCC(CO)C9NC(=O)C(NC)CC
4 SMILES CACTVS 3.370 CC[CH](NC)C(=O)N[CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N[CH](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[CH](NC(=O)[CH]7CC[CH]8CC[CH](CO)[CH](NC(=O)[CH](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
5 SMILES OpenEye OEToolkits 1.7.6 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)C(c7ccccc7)NC(=O)C8CCC9N8C(=O)C(C(CC9)CO)NC(=O)C(CC)NC)CO)NC
6 Canonical SMILES CACTVS 3.370 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N78)c9ccccc9)cc5)nn4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(nn4)CCCCc5ccc(cc5)CCCCn6cc(nn6)[C@H](c7ccccc7)NC(=O)[C@@H]8CC[C@H]9N8C(=O)[C@H]([C@H](CC9)CO)NC(=O)[C@H](CC)NC)CO)NC