Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y5V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H21N3O5/c1-12-5-3-4-6-14(12)19-23-17(18(26)21(28)24-19)20(27)22-10-9-13-7-8-15(25)16(11-13)29-2/h3-8,11,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24,28)
2 InChIKey InChI 1.03 KEGVYPYJMJWBAI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1ccc(c(c1)C2=NC(=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C
4 SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O
6 Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O