Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0XZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
2 InChIKey InChI 1.03 JDUBGYFRJFOXQC-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1)C(NC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4)CCO
4 SMILES CACTVS 3.370 NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
6 Canonical SMILES CACTVS 3.370 NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl