BioLiP

PDB

BioLiP

PDB CCD ID:

X5I

Number of entries in BioLiP:

Chemical formula:

C21 H23 N5 O2

InChI:

InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1

InChIKey:

YYCHTNBYNGXUNO-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1COc2ccc(nc2N1C[CH]3CCCCCN3)c4cnc5ccccn45
OpenEye OEToolkits 2.0.7	c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)C[C@H]5CCCCCN5
ACDLabs 12.01	O=C1COc2ccc(nc2N1CC1CCCCCN1)c1cnc2ccccn21
OpenEye OEToolkits 2.0.7	c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)CO4)CC5CCCCCN5
CACTVS 3.385	O=C1COc2ccc(nc2N1C[C@H]3CCCCCN3)c4cnc5ccccn45

Name:

(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

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).