BioLiP

PDB

BioLiP

PDB CCD ID:

F7I

Number of entries in BioLiP:

Chemical formula:

C24 H23 N5 O3

InChI:

InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30)

InChIKey:

QUXWMXHXYXTBRA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)c2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4
CACTVS 3.385	O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4

Name:

~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide

ChEMBL:

CHEMBL5204528

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).