SEQ2FUN

BioLiP

PDB CCD ID: A1CGK
Number of entries in BioLiP: 2
Chemical formula: C24 H22 F2 N6 O3
InChI: InChI=1S/C24H22F2N6O3/c1-14-5-4-9-31(21(14)24(33)34)23-17(26)12-27-22(28-23)19-11-20(18-8-10-35-30-18)32(29-19)13-15-6-2-3-7-16(15)25/h2-3,6-8,10-12,14,21H,4-5,9,13H2,1H3,(H,33,34)/t14-,21+/m1/s1
InChIKey: OREKZCCNTFVURN-SZNDQCEHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCCN([CH]1C(O)=O)c2nc(ncc2F)c3cc(n(Cc4ccccc4F)n3)c5ccon5
CACTVS 3.385C[C@@H]1CCCN([C@@H]1C(O)=O)c2nc(ncc2F)c3cc(n(Cc4ccccc4F)n3)c5ccon5
OpenEye OEToolkits 3.1.0.0CC1CCCN(C1C(=O)O)c2c(cnc(n2)c3cc(n(n3)Cc4ccccc4F)c5ccon5)F
OpenEye OEToolkits 3.1.0.0C[C@@H]1CCCN([C@@H]1C(=O)O)c2c(cnc(n2)c3cc(n(n3)Cc4ccccc4F)c5ccon5)F
ACDLabs 14.52O=C(O)C1C(C)CCCN1c1nc(ncc1F)c1nn(Cc2ccccc2F)c(c1)c1ccon1
Name:(2S,3R)-1-{5-fluoro-2-[(5P)-1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl]pyrimidin-4-yl}-3-methylpiperidine-2-carboxylic acid
ChEMBL: CHEMBL4848002
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).