BioLiP

PDB

BioLiP

PDB CCD ID:

NVR

Number of entries in BioLiP:

Chemical formula:

C23 H21 N3 O5

InChI:

InChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1-

InChIKey:

BGEWHIHKXORALY-UPHRSURJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1NCCc2cc(ccc2)OCC=CCOc2cccc(c2)C2=NC1=C(O)C(=O)N2
CACTVS 3.385	OC1=C2N=C(NC1=O)c3cccc(OC\C=C/COc4cccc(CCNC2=O)c4)c3
OpenEye OEToolkits 2.0.7	c1cc2cc(c1)OCC=CCOc3cccc(c3)C4=NC(=C(C(=O)N4)O)C(=O)NCC2
CACTVS 3.385	OC1=C2N=C(NC1=O)c3cccc(OCC=CCOc4cccc(CCNC2=O)c4)c3
OpenEye OEToolkits 2.0.7	c1cc2cc(c1)OC/C=C\COc3cccc(c3)C4=NC(=C(C(=O)N4)O)C(=O)NCC2

Name:

(1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione;
SJ001034732-1 (Cis-form)

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).