Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V1W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H21N3O5/c32-20-9-6-18(7-10-20)16-28(36-35)27(34)31-24-13-8-19-15-21(33)11-12-22(19)25(24)29-23(26(31)30-28)14-17-4-2-1-3-5-17/h1-13,15,32-33,35H,14,16H2/t28-/m0/s1
2 InChIKey InChI 1.03 ZSLLQPODRCGPLM-NDEPHWFRSA-N
3 SMILES CACTVS 3.385 OO[C]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC2=Nc3c4ccc(cc4ccc3N5C2=NC(C5=O)(Cc6ccc(cc6)O)OO)O
5 Canonical SMILES CACTVS 3.385 OO[C@]1(Cc2ccc(O)cc2)N=C3N(C1=O)c4ccc5cc(O)ccc5c4N=C3Cc6ccccc6
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC2=Nc3c4ccc(cc4ccc3N5C2=N[C@@](C5=O)(Cc6ccc(cc6)O)OO)O