Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : M04    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
2 InChIKey InChI 1.03 KCWPSUKJCKZEAO-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
4 SMILES CACTVS 3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
6 Canonical SMILES CACTVS 3.341 NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl