Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NCV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H16N2O4/c1-6-8(3-7(4-13)5-14)12(2)10(16)11-9(6)15/h7,13-14H,3-5H2,1-2H3,(H,11,15,16)
2 InChIKey InChI 1.03 FMPCUJIPAJPVKR-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C1C(=C(N(C(=O)N1)C)CC(CO)CO)C
4 SMILES CACTVS 3.341 CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
5 SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)C)CC(CO)CO
6 Canonical SMILES CACTVS 3.341 CN1C(=O)NC(=O)C(=C1CC(CO)CO)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(N(C(=O)NC1=O)C)CC(CO)CO