BioLiP

PDB

BioLiP

PDB CCD ID:

XJ0

Number of entries in BioLiP:

Chemical formula:

C7 H7 N3 O2

InChI:

InChI=1S/C7H7N3O2/c8-7-9-3-5(4-10-7)1-2-6(11)12/h1-4H,(H,11,12)(H2,8,9,10)/b2-1+

InChIKey:

ZSTSKJFUYGWSPO-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Nc1ncc(/C=C/C(O)=O)cn1
CACTVS 3.352	Nc1ncc(C=CC(O)=O)cn1
ACDLabs 10.04	O=C(O)/C=C/c1cnc(nc1)N
OpenEye OEToolkits 1.6.1	c1c(cnc(n1)N)\C=C\C(=O)O
OpenEye OEToolkits 1.6.1	c1c(cnc(n1)N)C=CC(=O)O

Name:

(E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID;
(2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID

ZINC:

ZINC000014608604

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).