BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECQ

Number of entries in BioLiP:

Chemical formula:

C29 H27 N3 O7

InChI:

InChI=1S/C29H27N3O7/c1-34-23-7-14(8-24(35-2)28(23)36-3)25-17-9-21-22(39-13-38-21)10-18(17)27(19-12-37-29(33)26(19)25)31-16-4-5-20-15(6-16)11-30-32-20/h4-11,19,25-27,31H,12-13H2,1-3H3,(H,30,32)/t19-,25+,26-,27+/m0/s1

InChIKey:

AUUVOEBQGAGZHB-DWJNZRAMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cn[nH]7)OCO4
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cn[nH]7)OCO4
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5[nH]ncc5c4)c6cc7OCOc7cc26

Name:

(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(1~{H}-indazol-5-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

ChEMBL:

CHEMBL4592789

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).