Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 853    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1
2 InChIKey InChI 1.03 CEKLBQMULVLLTD-VMPREFPWSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
4 SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4