Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4QD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H38FN5O2/c1-21(19-31)37-26-12-5-7-22(17-26)20-34-15-13-29(14-16-34)27(32-24-9-3-2-4-10-24)33-28(36)35(29)25-11-6-8-23(30)18-25/h5-8,11-12,17-18,21,24H,2-4,9-10,13-16,19-20,31H2,1H3,(H,32,33,36)/t21-/m0/s1
2 InChIKey InChI 1.03 GJCCGBZILLQLCV-NRFANRHFSA-N
3 SMILES ACDLabs 12.01 C23(CCN(Cc1cc(ccc1)OC(C)CN)CC2)N(C(N=C3NC4CCCCC4)=O)c5cccc(c5)F
4 SMILES CACTVS 3.385 C[CH](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
5 SMILES OpenEye OEToolkits 1.9.2 CC(CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5
6 Canonical SMILES CACTVS 3.385 C[C@@H](CN)Oc1cccc(CN2CCC3(CC2)N(C(=O)N=C3NC4CCCCC4)c5cccc(F)c5)c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](CN)Oc1cccc(c1)CN2CCC3(CC2)C(=NC(=O)N3c4cccc(c4)F)NC5CCCCC5