Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CHI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
2 InChIKey InChI 1.03 YDCGVASFVACWKF-NRFANRHFSA-N
3 SMILES ACDLabs 10.04 O=C(N1CCC(O)CC1)C(NC(=O)c3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4
4 SMILES CACTVS 3.341 O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
6 Canonical SMILES CACTVS 3.341 O[C@H]1CCN(CC1)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F