Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YTG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1
2 InChIKey InChI 1.03 NPICZGLGMXHEPY-DEOSSOPVSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21
4 SMILES CACTVS 3.385 CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O
6 Canonical SMILES CACTVS 3.385 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O