SEQ2FUN

BioLiP

PDB CCD ID: LI9
Number of entries in BioLiP: 1
Chemical formula: C27 H29 F N6 O
InChI: InChI=1S/C27H29FN6O/c1-18(19-6-4-3-5-7-19)31-27-30-17-14-23(32-27)25-24(20-8-10-21(28)11-9-20)26(35)34(33(25)2)22-12-15-29-16-13-22/h3-11,14,17-18,22,29H,12-13,15-16H2,1-2H3,(H,30,31,32)/t18-/m0/s1
InChIKey: OYTOWRNFVUUVHK-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F
CACTVS 3.341C[C@H](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
OpenEye OEToolkits 1.5.0CC(c1ccccc1)Nc2nccc(n2)C3=C(C(=O)N(N3C)C4CCNCC4)c5ccc(cc5)F
CACTVS 3.341C[CH](Nc1nccc(n1)C2=C(C(=O)N(C3CCNCC3)N2C)c4ccc(F)cc4)c5ccccc5
ACDLabs 10.04Fc1ccc(cc1)C2=C(N(N(C2=O)C3CCNCC3)C)c4nc(ncc4)NC(c5ccccc5)C
Name:4-(4-FLUOROPHENYL)-1-METHYL-5-(2-{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE
ChEMBL: CHEMBL1184822
ZINC: ZINC000012153011
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).