SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C8 H10 N4 O2

InChI:

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey:

RYYVLZVUVIJVGH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04	O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0	Cn1cnc2c1C(=O)N(C(=O)N2C)C

Name:

CAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE

ChEMBL:

DrugBank:

ZINC:

ZINC000000001084

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).