Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UPE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H22N3O9P/c22-13-8-15(30-14(13)10-29-31(26,27)28)21-9-12(17(24)20-18(21)25)16(23)19-7-6-11-4-2-1-3-5-11/h1-5,9,13-15,22H,6-8,10H2,(H,19,23)(H,20,24,25)(H2,26,27,28)/t13-,14+,15+/m0/s1
2 InChIKey InChI 1.03 CBTXGTWTWUZPNV-RRFJBIMHSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC3OC(N2C(=O)NC(=O)C(C(=O)NCCc1ccccc1)=C2)CC3O
4 SMILES CACTVS 3.370 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C(=O)NCCc3ccccc3)C(=O)NC2=O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCc3ccccc3)C(=O)NC2=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O