Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XX5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
2 InChIKey InChI 1.03 NTCCRGGIJNDEAB-IRXDYDNUSA-N
3 SMILES ACDLabs 10.04 O=C(O)C(NC(C(=O)O)Cc1cncn1Cc2cc(Cl)cc(Cl)c2)CC(C)C
4 SMILES CACTVS 3.341 CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O