Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y6U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C21H23N5O6/c22-21-24-14-9-11-26(17(14)19(30)25-21)10-1-2-12-3-5-13(6-4-12)18(29)23-15(20(31)32)7-8-16(27)28/h3-6,9,11,15H,1-2,7-8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t15-/m0/s1
2 InChIKey InChI 1.06 IBENGLXKAUDADJ-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)CCCn1ccc2N=C(N)NC(=O)c21
4 SMILES CACTVS 3.385 NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 NC1=Nc2ccn(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O