Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GCA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
2 InChIKey InChI 1.03 NVGVZWUORYLPAL-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C
4 SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C
6 Canonical SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C