BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0M

Number of entries in BioLiP:

Chemical formula:

C27 H25 F2 N9

InChI:

InChI=1S/C27H25F2N9/c28-19-6-5-17(10-20(19)29)21-11-18(13-38-16-36-24-25(30)34-15-35-26(24)38)22(12-33-21)37-9-3-7-27(31,14-37)23-4-1-2-8-32-23/h1-2,4-6,8,10-12,15-16H,3,7,9,13-14,31H2,(H2,30,34,35)/t27-/m1/s1

InChIKey:

FXAXMDGEXGUYBN-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)[C@]2(CCCN(C2)c3cnc(cc3Cn4cnc5c4ncnc5N)c6ccc(c(c6)F)F)N
ACDLabs 12.01	Fc1ccc(cc1F)c1cc(Cn2cnc3c(N)ncnc32)c(cn1)N1CCCC(N)(C1)c1ccccn1
CACTVS 3.385	Nc1ncnc2n(Cc3cc(ncc3N4CCC[C@@](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12
CACTVS 3.385	Nc1ncnc2n(Cc3cc(ncc3N4CCC[C](N)(C4)c5ccccn5)c6ccc(F)c(F)c6)cnc12
OpenEye OEToolkits 2.0.7	c1ccnc(c1)C2(CCCN(C2)c3cnc(cc3Cn4cnc5c4ncnc5N)c6ccc(c(c6)F)F)N

Name:

9-{[(2M)-5-[(3R)-3-amino-3-(pyridin-2-yl)piperidin-1-yl]-2-(3,4-difluorophenyl)pyridin-4-yl]methyl}-9H-purin-6-amine

ChEMBL:

CHEMBL5422710

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).