Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 11W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1
2 InChIKey InChI 1.03 MUSRDKYERZDIAD-MTDKYJNHSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
4 SMILES CACTVS 3.370 N[CH](C[CH](CC=Cc1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N=Nc2ccc(cc2)C=CCC(CC(C(=O)O)N)C(=O)O
6 Canonical SMILES CACTVS 3.370 N[C@@H](C[C@@H](C\C=C\c1ccc(cc1)N=Nc2ccccc2)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)/N=N/c2ccc(cc2)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O