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BioLiP

PDB CCD ID: G59
Number of entries in BioLiP: 3
Chemical formula: C23 H25 F N4 O
InChI: InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
InChIKey: CVQMYJIZDVAJAR-QVKFZJNVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
Name:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
ZINC: ZINC000263620330
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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