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BioLiP

PDB CCD ID: K4I
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F N4 O3
InChI: InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
InChIKey: PMXMIIMHBWHSKN-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
Name:(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
ChEMBL: CHEMBL2361980
ZINC: ZINC000001481956
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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