BioLiP

PDB

BioLiP

PDB CCD ID:

V0F

Number of entries in BioLiP:

Chemical formula:

C18 H23 N O4

InChI:

InChI=1S/C18H23NO4/c1-12-6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)19-12/h3,7,10-12,21-22H,2,4-6,8-9H2,1H3,(H,19,23)/b7-3+/t12-/m0/s1

InChIKey:

MPCXTULDOJSSIB-QBODLPLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)N1
OpenEye OEToolkits 2.0.7	CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1)O)O
CACTVS 3.385	C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)N1
OpenEye OEToolkits 2.0.7	C[C@H]1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1)O)O

Name:

(4~{S})-4-methyl-16,18-bis(oxidanyl)-3-azabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-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).