Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N9P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
2 InChIKey InChI 1.03 FQFVANSXYKWQOT-ZETCQYMHSA-N
3 SMILES ACDLabs 12.01 NC(C(=O)O)Cc1ccncc1
4 SMILES CACTVS 3.385 N[CH](Cc1ccncc1)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 c1cnccc1CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccncc1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnccc1C[C@@H](C(=O)O)N