Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : F5L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H44N4O9S/c1-15(2)11-19(22(32)28-20(24(34)40(36,37)38)12-17-5-8-27-21(17)31)29-25(35)39-18-13-26(14-18)6-9-30(10-7-26)23(33)16(3)4/h15-20,24,34H,5-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38)/t17-,19-,20-,24+/m0/s1
2 InChIKey InChI 1.03 SQVQHYGKQGMSJR-TYZOXTDXSA-N
3 SMILES ACDLabs 12.01 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(O)S(=O)(=O)O
4 SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C
6 Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)C(C)C)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)C(C)C