BioLiP

PDB

BioLiP

PDB CCD ID:

Y5C

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N4 O3

InChI:

InChI=1S/C17H17FN4O3/c18-12-9-10(4-5-11(12)16(24)25)3-1-2-7-22-8-6-13-14(22)15(23)21-17(19)20-13/h4-6,8-9H,1-3,7H2,(H,24,25)(H3,19,20,21,23)

InChIKey:

MKEZEFIAXUENAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=O)N1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)O
ACDLabs 12.01	O=C(O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21

Name:

4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid

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).