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BioLiP

PDB CCD ID: YAU
Number of entries in BioLiP: 1
Chemical formula: C29 H29 Cl2 F N2 O4
InChI: InChI=1S/C29H29Cl2FN2O4/c30-22-6-1-18(2-7-22)11-24(36)14-29(38)34-15-21(17-35)25(16-34)20-5-10-26(31)27(13-20)33-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,35-36H,11-12,14-17H2,(H,33,37)/t21-,24-,25-/m1/s1
InChIKey: LMARVLAZWJAMGJ-NQHRYMMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4
ACDLabs 12.01O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(O)Cc4ccc(Cl)cc4
CACTVS 3.385OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
Name:N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
ZINC: ZINC000263620710
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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