Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WH3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)/t12-,13-,14+,17-/m0/s1
2 InChIKey InChI 1.06 MPBLVPMGVIUHFH-ZJOBFFGXSA-N
3 SMILES ACDLabs 12.01 O=C(O)C1C2C(=O)N(CC32C=CC1O3)CCc1ccccc1
4 SMILES CACTVS 3.385 OC(=O)[CH]1[CH]2O[C]3(CN(CCc4ccccc4)C(=O)[CH]13)C=C2
5 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2CC34C=CC(O3)C(C4C2=O)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1[C@H]2O[C@]3(CN(CCc4ccccc4)C(=O)[C@@H]13)C=C2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCN2C[C@]34C=C[C@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O