Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6D3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H33N11O7/c23-12(21(36)37)2-5-31(3-1-4-32-7-11(29-30-32)6-13(24)22(38)39)8-14-16(34)17(35)20(40-14)33-10-28-15-18(25)26-9-27-19(15)33/h7,9-10,12-14,16-17,20,34-35H,1-6,8,23-24H2,(H,36,37)(H,38,39)(H2,25,26,27)/t12-,13-,14+,16+,17+,20+/m0/s1
2 InChIKey InChI 1.03 ADSMXCDKXYTNGH-WPWKUSFZSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cnc3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N
4 SMILES CACTVS 3.385 N[CH](CCN(CCCn1cc(C[CH](N)C(O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.4 c1c(nnn1CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.385 N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.4 c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C[C@@H](C(=O)O)N