Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : K7D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H11NO3/c18-15-12-8-4-7-11(10-5-2-1-3-6-10)14(12)17-9-13(15)16(19)20/h1-9H,(H,17,18)(H,19,20)
2 InChIKey InChI 1.03 IYZQCKZKSCOMCY-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3
4 SMILES CACTVS 3.385 OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)C1=CNc2c(cccc2c3ccccc3)C1=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cccc3c2NC=C(C3=O)C(=O)O