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BioLiP

PDB CCD ID: UEK
Number of entries in BioLiP: 1
Chemical formula: C29 H30 Cl2 F N3 O3
InChI: InChI=1S/C29H30Cl2FN3O3/c30-22-6-1-18(2-7-22)11-24(33)14-29(38)35-15-21(17-36)25(16-35)20-5-10-26(31)27(13-20)34-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,36H,11-12,14-17,33H2,(H,34,37)/t21-,24-,25-/m1/s1
InChIKey: UXESSWKATFQQDS-NQHRYMMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4
CACTVS 3.385N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4
ACDLabs 12.01O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(N)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)N)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)N)Cl
Name:N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide
ChEMBL: CHEMBL3357975
ZINC: ZINC000263621107
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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