Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 36Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H15N5O/c20-7-11(6-10-4-2-1-3-5-10)19-14-12-13(16-8-15-12)17-9-18-14/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17,18,19)/t11-/m0/s1
2 InChIKey InChI 1.03 KOHQRNQTKFJUQF-NSHDSACASA-N
3 SMILES ACDLabs 12.01 n2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO
4 SMILES CACTVS 3.385 OC[CH](Cc1ccccc1)Nc2ncnc3[nH]cnc23
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2
6 Canonical SMILES CACTVS 3.385 OC[C@H](Cc1ccccc1)Nc2ncnc3[nH]cnc23
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2