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BioLiP

PDB CCD ID: WCF
Number of entries in BioLiP: 4
Chemical formula: C27 H26 Cl F2 N3 O4
InChI: InChI=1S/C27H26ClF2N3O4/c1-31-25(35)17-14-33-26(36-11-10-34)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)37-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34H,5,8-11,13H2,1H3,(H,31,35)/t20-,27-/m0/s1
InChIKey: HUVOYQMXUNTUAI-DCFHFQCYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@](C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO
CACTVS 3.385CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc23)([CH]4CCCN4)c5ccccc5
CACTVS 3.385CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO
Name:4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide
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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