Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AGQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26-/m1/s1
2 InChIKey InChI 1.06 DZWIJESAJPXJIB-AQOOIRESSA-N
3 SMILES ACDLabs 12.01 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O
4 SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C[CH]2C[CH]3C[CH]2C=C3)C(=O)N[CH](C[CH]4CCNC4=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)OCC2CCC(=O)N2CC3CC4CC3C=C4
6 Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C[C@@H]4CCNC4=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)OC[C@@H]2CCC(=O)N2C[C@H]3C[C@H]4C[C@@H]3C=C4