BioLiP

PDB

BioLiP

PDB CCD ID:

AOB

Number of entries in BioLiP:

Chemical formula:

C15 H11 N5 O

InChI:

InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+

InChIKey:

WPTUPLITBGLORN-VOTSOKGWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3
OpenEye OEToolkits 1.9.2	c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N
CACTVS 3.385	NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1
CACTVS 3.385	NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1

Name:

(E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL3318208

ZINC:

ZINC000222800581

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).