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BioLiP

PDB CCD ID: S35
Number of entries in BioLiP: 2
Chemical formula: C26 H30 F N3 O5
InChI: InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1
InChIKey: PUJVTKSRQZHCAT-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O
OpenEye OEToolkits 1.9.2Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O
CACTVS 3.385Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
CACTVS 3.385Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F
ACDLabs 12.01O=C(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3
Name:(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
ChEMBL: CHEMBL2171392
ZINC: ZINC000095554844
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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