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BioLiP

PDB CCD ID: JSW
Number of entries in BioLiP: 4
Chemical formula: C18 H21 F2 N5 O2
InChI: InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1
InChIKey: KYFXWICBRBBWQQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F
OpenEye OEToolkits 2.0.7Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F
CACTVS 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
CACTVS 3.385Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4
Name:[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone;
DHP77
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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