Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7CU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1
2 InChIKey InChI 1.03 NYYIGJQYEWZYJP-VIFPVBQESA-N
3 SMILES ACDLabs 12.01 c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N
4 SMILES CACTVS 3.385 C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
5 SMILES OpenEye OEToolkits 2.0.6 CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
6 Canonical SMILES CACTVS 3.385 C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N