Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1WU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2
2 InChIKey InChI 1.03 TUWUQFIFQVYZSK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN
4 SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
5 SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O
6 Canonical SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O