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BioLiP

PDB CCD ID: I1D
Number of entries in BioLiP: 2
Chemical formula: C15 H12 Cl N O2
InChI: InChI=1S/C15H12ClNO2/c16-15-8-14(19)6-3-11(15)7-12(9-17)10-1-4-13(18)5-2-10/h1-6,8,12,18-19H,7H2/t12-/m0/s1
InChIKey: NDFNTIQEFMPFJY-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385Oc1ccc(cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](Cc2ccc(cc2Cl)O)C#N)O
CACTVS 3.385Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N
Name:(2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(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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