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BioLiP

PDB CCD ID: TUW
Number of entries in BioLiP: 1
Chemical formula: C29 H27 Cl F N3 O4
InChI: InChI=1S/C29H27ClFN3O4/c1-27(2,37)20-11-23-25(24(31)12-20)29(19-4-6-21(30)7-5-19,38-17-28(16-35)9-10-28)34(26(23)36)15-22-8-3-18(13-32)14-33-22/h3-8,11-12,14,35,37H,9-10,15-17H2,1-2H3/t29-/m1/s1
InChIKey: GDVBWGYVVZIZIR-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
OpenEye OEToolkits 2.0.7CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)C#N)(c4ccc(cc4)Cl)OCC5(CC5)CO)O
CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
CACTVS 3.385CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(cn3)C#N)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
Name:6-[[(1~{R})-1-(4-chlorophenyl)-7-fluoranyl-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxidanylidene-5-(2-oxidanylpropan-2-yl)isoindol-2-yl]methyl]pyridine-3-carbonitrile
ChEMBL: CHEMBL4859962
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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