BioLiP

PDB

BioLiP

PDB CCD ID:

5Y1

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O5

InChI:

InChI=1S/C23H23N3O5/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/h3-8,13-14,20,27H,1-2,9-12H2,(H,24,28)

InChIKey:

HUEWTLLMWLXBIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2cc(c1)OCCCCOc3cccc(c3)C4=NC(=O)C(C(=N4)C(=O)NCC2)O
CACTVS 3.385	O[CH]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
CACTVS 3.385	O[C@H]1C(=O)N=C2N=C1C(=O)NCCc3cccc(OCCCCOc4cccc2c4)c3
ACDLabs 12.01	O=C1NCCc2cc(ccc2)OCCCCOc2cccc(c2)C=2N=C1C(O)C(=O)N=2

Name:

(5R)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2,6(28),11(27),12,14,22,24-octaene-4,7-dione

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).