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BioLiP

PDB CCD ID: I1M
Number of entries in BioLiP: 2
Chemical formula: C15 H12 Cl N O2
InChI: InChI=1S/C15H12ClNO2/c16-15-8-13(19)5-6-14(15)11(9-17)7-10-1-3-12(18)4-2-10/h1-6,8,11,18-19H,7H2/t11-/m0/s1
InChIKey: PQFVBUHUFFSLPG-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O
CACTVS 3.385Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2Cl)cc1
CACTVS 3.385Oc1ccc(C[CH](C#N)c2ccc(O)cc2Cl)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C#N)c2ccc(cc2Cl)O)O
Name:(2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(4-hydroxyphenyl)propanenitrile
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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