Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6NP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
2 InChIKey InChI 1.03 WFSFNKVFXLIZIY-MHZLTWQESA-N
3 SMILES ACDLabs 10.04 n2nc(cc(c1ccncc1)c2c4cc3ccccc3cc4)N5CC(NCC5)Cc6ccccc6
4 SMILES CACTVS 3.341 C1CN(C[CH](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC2CN(CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6
6 Canonical SMILES CACTVS 3.341 C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccncc4)c(nn3)c5ccc6ccccc6c5
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H]2C[N@@](CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccncc6