BioLiP

PDB

BioLiP

PDB CCD ID:

A1CR2

Number of entries in BioLiP:

Chemical formula:

C25 H21 F2 N5 O

InChI:

InChI=1S/C25H21F2N5O/c1-3-17-20(26)7-4-13-8-16(33)9-18(21(13)17)23-22(27)24-19(11-29-23)25(30-31(24)2)32-12-14-5-6-15(32)10-28-14/h1,4,7-9,11,14-15,28,33H,5-6,10,12H2,2H3/t14-,15-/m0/s1

InChIKey:

UYSCCLKJAPAKEQ-GJZGRUSLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5CC6CCC5CN6
CACTVS 3.385	Cn1nc(N2C[C@@H]3CC[C@H]2CN3)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56
CACTVS 3.385	Cn1nc(N2C[CH]3CC[CH]2CN3)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56
OpenEye OEToolkits 3.1.0.0	Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)N5C[C@@H]6CC[C@H]5CN6
ACDLabs 14.52	C#Cc1c2c(ccc1F)cc(O)cc2c1ncc2c(c1F)n(C)nc2N1CC2CCC1CN2

Name:

(4P)-4-{3-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-7-fluoro-1-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}-5-ethynyl-6-fluoronaphthalen-2-ol

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).