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BioLiP

PDB CCD ID: 50X
Number of entries in BioLiP: 2
Chemical formula: C28 H26 Cl F3 N4 O4 S
InChI: InChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/m1/s1
InChIKey: JSNHRUZOJTYCCL-GMKZXUHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)C(C(C(=O)N4CCCC4c5cccc(c5)Cl)O)O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2Cc3ccc(s3)CNC(=O)[C@@H]([C@H](C(=O)N4CCC[C@@H]4c5cccc(c5)Cl)O)O)C(F)(F)F
Name:(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide
ChEMBL: CHEMBL1230339
ZINC: ZINC000058639042
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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