Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CGM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
2 InChIKey InChI 1.03 FERSDKADYZRIAA-CQGKBTLCSA-N
3 SMILES ACDLabs 12.01 C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
4 SMILES CACTVS 3.385 CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=CC(=C[CH]1C)C
5 SMILES OpenEye OEToolkits 2.0.6 CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)C)C
6 Canonical SMILES CACTVS 3.385 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)C