Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P9H    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-,15+/m0/s1
2 InChIKey InChI 1.03 OOFSDLPAAPKBNR-SOUVJXGZSA-N
3 SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
5 Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N