SEQ2FUN

BioLiP

PDB CCD ID: KQO
Number of entries in BioLiP: 2
Chemical formula: C25 H28 F N5 O3
InChI: InChI=1S/C25H28FN5O3/c1-34-18-7-5-16(6-8-18)25(11-3-2-4-12-25)24(33)31-15-17(26)13-21(31)23(32)29-22-10-9-19-20(28-22)14-27-30-19/h5-10,14,17,21H,2-4,11-13,15H2,1H3,(H,27,30)(H,28,29,32)/t17-,21-/m1/s1
InChIKey: CCRMEUSDGNVQDG-DYESRHJHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCCC2)C(=O)N3CC(CC3C(=O)Nc4ccc5c(n4)cn[nH]5)F
CACTVS 3.385COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[C@@H](C[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH]5)F
CACTVS 3.385COc1ccc(cc1)C2(CCCCC2)C(=O)N3C[CH](F)C[CH]3C(=O)Nc4ccc5[nH]ncc5n4
Name:(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).