Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SH4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
2 InChIKey InChI 1.03 YPTMOJMDCPUCJT-ZDUSSCGKSA-M
3 SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C
4 SMILES CACTVS 3.385 C[CH](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
5 SMILES OpenEye OEToolkits 1.7.5 CC(c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
6 Canonical SMILES CACTVS 3.385 C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@@H](c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]