Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8F5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C47H62N4O14/c1-9-10-24-39-27(13-16-33(56)57)46(7,22-37(64)65)47(8,51-39)42-28(19-35(60)61)44(5,18-17-34(58)59)40(50-42)23(2)38-26(12-15-32(54)55)43(3,4)30(49-38)20-29-25(11-14-31(52)53)45(6,21-36(62)63)41(24)48-29/h9,20,23,25,27-28,42,51H,1,10-19,21-22H2,2-8H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-20-,39-24-/t23-,25-,27-,28+,42-,44-,45+,46+,47+/m1/s1
2 InChIKey InChI 1.03 VXYZYIAZOLQLTR-JBBZEPTESA-N
3 SMILES CACTVS 3.385 C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C(=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)CC=C)[C](C)(CC(O)=O)[CH]3CCC(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C(=C4C(C(C(N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)CC=C)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O
5 Canonical SMILES CACTVS 3.385 C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)\C=C3/N=C(\C(=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)CC=C)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1C2=C(C(C(=N2)/C=C\3/[C@H]([C@](C(=N3)/C(=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/CC=C)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O