Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0AS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
2 InChIKey InChI 1.03 JXSVIVRDWWRQRT-UYDOISQJSA-N
3 SMILES ACDLabs 10.04 O=C(O)C54C(C3=CCC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CC4)C(C)C(C)CC5
4 SMILES CACTVS 3.341 C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)C[CH](O)[CH](O)[C](C)(CO)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
6 Canonical SMILES CACTVS 3.341 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O