Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NQF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m1/s1
2 InChIKey InChI 1.03 ZWQNEFFHBSGFHV-RUJXFNLJSA-N
3 SMILES ACDLabs 12.01 NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
4 SMILES CACTVS 3.385 CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
6 Canonical SMILES CACTVS 3.385 CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@H](N)CCc4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@@H](CC4)N