BioLiP

PDB

BioLiP

PDB CCD ID:

PQ5

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O4

InChI:

InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)

InChIKey:

ZZVWSUCYWBUTCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
OpenEye OEToolkits 2.0.7	c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O

Name:

7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid

ChEMBL:

CHEMBL4795226

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).