BioLiP

PDB

BioLiP

PDB CCD ID:

A1CAW

Number of entries in BioLiP:

Chemical formula:

C17 H17 N5 O3

InChI:

InChI=1S/C17H17N5O3/c23-12-2-8-22(16(24)20-12)13-9-19-15-14-11(1-7-21(13)15)17(10-25-14)3-5-18-6-4-17/h1-2,7-9,18H,3-6,10H2,(H,20,23,24)

InChIKey:

HITBHRNBPVUXHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)N(C=C1)c2cnc3n2ccc4c3OCC45CCNCC5
OpenEye OEToolkits 3.1.0.0	c1cn2c(cnc2c3c1C4(CCNCC4)CO3)N5C=CC(=O)NC5=O
ACDLabs 14.52	O=C1C=CN(C(=O)N1)c1cnc2c3OCC4(CCNCC4)c3ccn12

Name:

(1P)-1-[(4S)-8H-spiro[furo[2,3-c]imidazo[1,2-a]pyridine-7,4'-piperidin]-3-yl]pyrimidine-2,4(1H,3H)-dione

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).