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BioLiP Library

PDB CCD ID: B8J
Number of entries in BioLiP: 2
Chemical formula: C33 H35 F3 N8 O2
InChI: InChI=1S/C33H35F3N8O2/c1-40-28-5-2-3-6-29(28)44(32(40)46)24-11-16-41(17-12-24)14-4-15-43-27-13-18-42(31(45)26-19-37-21-38-26)20-25(27)30(39-43)22-7-9-23(10-8-22)33(34,35)36/h2-3,5-10,19,21,24H,4,11-18,20H2,1H3,(H,37,38)
InChIKey: MHNXUUQVKHVSPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[nH]7
CACTVS 3.385CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C(F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c7ccccc17
ACDLabs 12.01c21ccccc1N(C(=O)N2C3CCN(CC3)CCCn4c6c(c(n4)c5ccc(cc5)C(F)(F)F)CN(CC6)C(c7ncnc7)=O)C
Name:1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
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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