Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : C35    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1
2 InChIKey InChI 1.03 KPJZLROHGAJEAN-WRTIUAHLSA-N
3 SMILES ACDLabs 10.04 Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(\N)N)CC(C)C)C(C)CC
4 SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](Cc3ccc(F)cc3)C(N)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)NC(Cc1ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C
6 Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C