Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VHG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19,34-35H,2,7,9-15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/t19-/m0/s1
2 InChIKey InChI 1.03 HLNBFSQHDRNIJH-IBGZPJMESA-N
3 SMILES CACTVS 3.385 CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[CH]1C
4 SMILES OpenEye OEToolkits 2.0.7 CCC1=C(NC(=O)C1C)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C
5 Canonical SMILES CACTVS 3.385 CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)NC(=O)[C@H]1C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1=C(NC(=O)[C@H]1C)Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C