Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7B6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H40N4O4/c24-11-5-4-8-18(22(29)30)26-23(31)27-20(13-15-6-2-1-3-7-15)21(28)25-19-14-16-9-10-17(19)12-16/h15-20H,1-14,24H2,(H,25,28)(H,29,30)(H2,26,27,31)/t16-,17+,18-,19-,20+/m0/s1
2 InChIKey InChI 1.03 HKPGTWCJLYFZSN-LJDSDSDDSA-N
3 SMILES CACTVS 3.385 NCCCC[CH](NC(=O)N[CH](CC1CCCCC1)C(=O)N[CH]2C[CH]3CC[CH]2C3)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)CC(C(=O)NC2CC3CCC2C3)NC(=O)NC(CCCCN)C(=O)O
5 Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)C[C@H](C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)NC(=O)N[C@@H](CCCCN)C(=O)O