Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : Y37    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H18FN2O7P/c1-7-13(18)10(9(4-16-7)6-24-25(21,22)23)5-17-12-3-8(14(19)20)2-11(12)15/h3-4,8,11,17-18H,2,5-6H2,1H3,(H,19,20)(H2,21,22,23)/t8-,11-/m1/s1
2 InChIKey InChI 1.03 YUSFTNIOKSVGAN-LDYMZIIASA-N
3 SMILES ACDLabs 12.01 C1C(C(=CC1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F
4 SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[CH](C[CH]2F)C(O)=O)c1O
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2F)C(=O)O)O
6 Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H]2F)C(O)=O)c1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@H]2F)C(=O)O)O