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BioLiP

PDB CCD ID: MU8
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Cl N3 O3
InChI: InChI=1S/C26H24ClN3O3/c27-19-7-4-8-20(13-19)29-25(31)23-11-18(16-5-2-1-3-6-16)14-30(23)26(32)17-9-10-21-22(28)15-33-24(21)12-17/h1-10,12-13,18,22-23H,11,14-15,28H2,(H,29,31)/t18-,22+,23-/m0/s1
InChIKey: WXCDYJQWHUGJRV-NMNUPHIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2C[C@H](N(C2)C(=O)c3ccc4c(c3)OC[C@H]4N)C(=O)Nc5cccc(c5)Cl
CACTVS 3.385N[C@@H]1COc2cc(ccc12)C(=O)N3C[C@H](C[C@H]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
CACTVS 3.385N[CH]1COc2cc(ccc12)C(=O)N3C[CH](C[CH]3C(=O)Nc4cccc(Cl)c4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(N(C2)C(=O)c3ccc4c(c3)OCC4N)C(=O)Nc5cccc(c5)Cl
Name:(2~{S},4~{R})-1-[[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-6-yl]carbonyl]-~{N}-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-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).
  • 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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