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BioLiP

PDB CCD ID: 4NY
Number of entries in BioLiP: 2
Chemical formula: C25 H16 Cl F N2 O2
InChI: InChI=1S/C25H16ClFN2O2/c26-21-7-10-23-20(11-19(13-28)17-3-5-18(6-4-17)25(30)31)15-29(24(23)12-21)14-16-1-8-22(27)9-2-16/h1-12,15H,14H2,(H,30,31)/b19-11+
InChIKey: KOJRGZHWAHYXMU-YBFXNURJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(=O)(O)c1ccc(cc1)C(C#N)=[C@H]c4c2ccc(cc2n(Cc3ccc(cc3)F)c4)Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1Cn2cc(c3c2cc(cc3)Cl)/C=C(\C#N)/c4ccc(cc4)C(=O)O)F
CACTVS 3.385OC(=O)c1ccc(cc1)C(=C/c2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)/C#N
CACTVS 3.385OC(=O)c1ccc(cc1)C(=Cc2cn(Cc3ccc(F)cc3)c4cc(Cl)ccc24)C#N
OpenEye OEToolkits 1.9.2c1cc(ccc1Cn2cc(c3c2cc(cc3)Cl)C=C(C#N)c4ccc(cc4)C(=O)O)F
Name:4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid
ZINC: ZINC000263620660
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).
  • 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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