Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DRO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C34H30ClN5O2/c1-23-31(35)32(34(42)39(26-14-4-2-5-15-26)27-16-6-3-7-17-27)37-40(23)30-19-11-10-18-29(30)33(41)38-22-25-13-9-8-12-24(25)20-28(38)21-36/h2-19,28H,20-22,36H2,1H3/t28-/m0/s1
2 InChIKey InChI 1.03 MLZCQGFPFQDFLC-NDEPHWFRSA-N
3 SMILES ACDLabs 10.04 O=C(c1ccccc1n2nc(c(Cl)c2C)C(=O)N(c3ccccc3)c4ccccc4)N6C(CN)Cc5ccccc5C6
4 SMILES CACTVS 3.352 Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[CH]5CN
5 SMILES OpenEye OEToolkits 1.6.1 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl
6 Canonical SMILES CACTVS 3.352 Cc1n(nc(c1Cl)C(=O)N(c2ccccc2)c3ccccc3)c4ccccc4C(=O)N5Cc6ccccc6C[C@H]5CN
7 Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1c(c(nn1c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C(=O)N(c5ccccc5)c6ccccc6)Cl