Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2/t16-/m1/s1
2 InChIKey InChI 1.03 ZPXSCAKFGYXMGA-MRXNPFEDSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1)C4(O)c2c(cccc2)C3=NCCN34
4 SMILES CACTVS 3.385 O[C]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C3=NCCN3C2(c4ccc(cc4)Cl)O
6 Canonical SMILES CACTVS 3.385 O[C@]1(N2CCN=C2c3ccccc13)c4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C3=NCCN3[C@]2(c4ccc(cc4)Cl)O