Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KFP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H19N7O3/c14-8(12(22)23)3-1-2-4-16-5-7-6-17-10-9(18-7)11(21)20-13(15)19-10/h6,8,16H,1-5,14H2,(H,22,23)(H3,15,17,19,20,21)/t8-/m1/s1
2 InChIKey InChI 1.03 VSWOPALBOJUOOW-MRVPVSSYSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CCCCNCc2nc1c(N=C(N)NC1=O)nc2
4 SMILES CACTVS 3.370 N[CH](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.6 c1c(nc2c(n1)N=C(NC2=O)N)CNCCCCC(C(=O)O)N
6 Canonical SMILES CACTVS 3.370 N[C@H](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(nc2c(n1)N=C(NC2=O)N)CNCCCC[C@H](C(=O)O)N