Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : EM9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1
2 InChIKey InChI 1.03 FQJIZXBCOKNLMR-FTAPQOLWSA-N
3 SMILES ACDLabs 12.01 C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C
4 SMILES CACTVS 3.385 CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13
5 SMILES OpenEye OEToolkits 2.0.6 CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O
6 Canonical SMILES CACTVS 3.385 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl)O