BioLiP

PDB

BioLiP

PDB CCD ID:

C8C

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O

InChI:

InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)

InChIKey:

VRAZIAJSKFRSIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc[nH]2)CCC3=CC(=O)NC(=N3)N
ACDLabs 10.04	O=C1C=C(N=C(N)N1)CCc2ccc3c(c2)ncc3
CACTVS 3.341	NC1=NC(=CC(=O)N1)CCc2ccc3cc[nH]c3c2

Name:

2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL236777

DrugBank:

DB07535

ZINC:

ZINC000028826876

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).