BioLiP

PDB

BioLiP

PDB CCD ID:

N41

Number of entries in BioLiP:

Chemical formula:

C19 H22 N6 O2

InChI:

InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

InChIKey:

RUUOIINPNMNPIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4
CACTVS 3.341	NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3

Name:

4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE

ChEMBL:

CHEMBL121941

DrugBank:

DB08241

ZINC:

ZINC000005933198

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).