Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P5V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1
2 InChIKey InChI 1.03 PXPGVPPGCPSCSN-QHCPKHFHSA-N
3 SMILES ACDLabs 12.01 C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
4 SMILES CACTVS 3.385 O=C1Nc2ccc(cc2[C]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3ccc4c(c3)C5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2
6 Canonical SMILES CACTVS 3.385 O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3ccc4c(c3)[C@@]5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2