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BioLiP

PDB CCD ID: U3Z
Number of entries in BioLiP: 1
Chemical formula: C31 H30 Cl N O4
InChI: InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1
InChIKey: LTEBUYNLVXWZOS-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5
CACTVS 3.385CC(C)(O)c1ccc2c(c1)C(=O)N(Cc3ccc(cc3)C#C)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2c(c1)C(=O)N([C@]2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2c(c1)C(=O)N(C2(c3ccc(cc3)Cl)OCC4(CC4)CO)Cc5ccc(cc5)C#C)O
Name:(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
ChEMBL: CHEMBL4865855
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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