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BioLiP

PDB CCD ID: RIE
Number of entries in BioLiP: 8
Chemical formula: C29 H36 F N3 O5
InChI: InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23-,24-/m1/s1
InChIKey: MPDDTAJMJCESGV-CTUHWIOQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CC(O)CC(O)CCc2c(c(nn2c1ccc(F)cc1)C(=O)N(C(c3ccccc3)C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)c1c(n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O
CACTVS 3.341CC(C)c1c(CC[CH](O)C[CH](O)CC(O)=O)n(nc1C(=O)N(C)[CH](C)c2ccccc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CC(C)c1c(n(nc1C(=O)N(C)C(C)c2ccccc2)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O
CACTVS 3.341CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(F)cc3
Name:(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
ChEMBL: CHEMBL1207355
ZINC: ZINC000014974373
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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