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BioLiP

PDB CCD ID: 4YR
Number of entries in BioLiP: 2
Chemical formula: C24 H25 F N4 O3
InChI: InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
InChIKey: ZKLQWWOVTJLLRS-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)NC4CCN(C4)CC5CC5)F
CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[C@@H]4CCN(CC5CC5)C4
CACTVS 3.385Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=O)N2Cc3ccc(c(c3)C(=O)N[C@@H]4CCN(C4)CC5CC5)F
Name:N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
ZINC: ZINC000584905184
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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