BioLiP

PDB

BioLiP

PDB CCD ID:

A1JD4

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O5

InChI:

InChI=1S/C23H23N3O5/c1-13-3-4-15-5-6-16(9-18(15)24-13)14(2)31-19-11-25-10-17-12-30-8-7-26(17)23(29)20(25)22(28)21(19)27/h3-6,9,11,14,17,28H,7-8,10,12H2,1-2H3/t14-,17-/m0/s1

InChIKey:

DPINYONVCPWSBW-YOEHRIQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](OC1=CN2C[CH]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4
OpenEye OEToolkits 2.0.7	Cc1ccc2ccc(cc2n1)[C@H](C)OC3=CN4C[C@H]5COCCN5C(=O)C4=C(C3=O)O
OpenEye OEToolkits 2.0.7	Cc1ccc2ccc(cc2n1)C(C)OC3=CN4CC5COCCN5C(=O)C4=C(C3=O)O
CACTVS 3.385	C[C@H](OC1=CN2C[C@H]3COCCN3C(=O)C2=C(O)C1=O)c4ccc5ccc(C)nc5c4

Name:

(3~{S})-13-[(1~{S})-1-(2-methylquinolin-7-yl)ethoxy]-11-oxidanyl-5-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-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).