BioLiP

PDB

BioLiP

PDB CCD ID:

VH4

Number of entries in BioLiP:

Chemical formula:

C22 H29 F N4 O2

InChI:

InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-

InChIKey:

APPNXGOPROLJQR-SAABIXHNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)[CH]1CC[CH](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
CACTVS 3.385	CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
OpenEye OEToolkits 2.0.7	CC(C)(C1CCC(CC1)NC(=O)N2CCc3c(cnn3c4cccc(c4)F)C2)O
ACDLabs 12.01	C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F

Name:

1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

ChEMBL:

CHEMBL4852189

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).