Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3KO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
2 InChIKey InChI 1.03 ZROUWOKUKKGJPH-HYBUGGRVSA-N
3 SMILES ACDLabs 12.01 O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4
4 SMILES CACTVS 3.385 CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O
5 SMILES OpenEye OEToolkits 1.7.6 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4
6 Canonical SMILES CACTVS 3.385 CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4