Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : H9V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
2 InChIKey InChI 1.03 XHUZEPHBFHVYMY-YQQAZPJKSA-N
3 SMILES ACDLabs 12.01 c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
4 SMILES CACTVS 3.385 FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF
6 Canonical SMILES CACTVS 3.385 FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF