BioLiP

PDB

BioLiP

PDB CCD ID:

A1CR1

Number of entries in BioLiP:

Chemical formula:

C24 H18 F2 N4 O

InChI:

InChI=1S/C24H18F2N4O/c1-3-13-18(25)5-4-11-6-12(31)7-14(19(11)13)23-21(26)24-17(10-28-23)22(29-30(24)2)20-15-8-27-9-16(15)20/h1,4-7,10,15-16,20,27,31H,8-9H2,2H3/t15-,16+,20+

InChIKey:

PEWKAELNLLCUBJ-IGOJGBNBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C2[CH]3CNC[CH]23)c4cnc(c(F)c14)c5cc(O)cc6ccc(F)c(C#C)c56
ACDLabs 14.52	C#Cc1c2c(ccc1F)cc(O)cc2c1ncc2c(c1F)n(C)nc2C1C2CNCC21
CACTVS 3.385	Cn1nc(C2[C@H]3CNC[C@@H]23)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)C5[C@H]6[C@@H]5CNC6
OpenEye OEToolkits 3.1.0.0	Cn1c2c(cnc(c2F)c3cc(cc4c3c(c(cc4)F)C#C)O)c(n1)C5C6C5CNC6

Name:

(4P)-4-{3-[(1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-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).