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BioLiP Library

PDB CCD ID: PF2
Number of entries in BioLiP: 2
Chemical formula: C17 H24 F2 N6 O
InChI: InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
InChIKey: QWEWGXUTRTXFRF-KBPBESRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cnc(nc1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCC(C4)(F)F
OpenEye OEToolkits 1.5.0c1cnc(nc1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCC(C4)(F)F
ACDLabs 10.04FC4(F)CCN(C(=O)C3NCC(N2CCN(c1ncccn1)CC2)C3)C4
CACTVS 3.341FC1(F)CCN(C1)C(=O)[CH]2C[CH](CN2)N3CCN(CC3)c4ncccn4
CACTVS 3.341FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4
Name:2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
ChEMBL: CHEMBL515387
DrugBank: DB08382
ZINC: ZINC000023247686
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)(download the PDF file).
  • 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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