Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N9D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1
2 InChIKey InChI 1.03 UPNZKJBKYMIUDF-BFHYXJOUSA-N
3 SMILES ACDLabs 12.01 c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
4 SMILES CACTVS 3.385 CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.385 CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N