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BioLiP Library

PDB CCD ID: CWK
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N O6
InChI: InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1
InChIKey: NJQGFQIHQPLUNX-GFEQUFNTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.385OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@@H](O)[C@@H](O)[C@@H]1O
Name:3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
ChEMBL: CHEMBL3417101
ZINC: ZINC000220950710
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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