BioLiP

PDB

BioLiP

PDB CCD ID:

9ET

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O4

InChI:

InChI=1S/C20H19NO4/c1-11-8-16-14-5-4-13(23)9-17(14)21-18(16)15-6-7-20(3,25-19(11)15)10-24-12(2)22/h4-9,21,23H,10H2,1-3H3/t20-/m1/s1

InChIKey:

HGIQTDGMLIBTAD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c3ccc(cc3[nH]c2c4c1OC(C=C4)(C)COC(=O)C)O
OpenEye OEToolkits 2.0.6	Cc1cc2c3ccc(cc3[nH]c2c4c1O[C@@](C=C4)(C)COC(=O)C)O
CACTVS 3.385	CC(=O)OC[C@]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1
CACTVS 3.385	CC(=O)OC[C]1(C)Oc2c(C)cc3c([nH]c4cc(O)ccc34)c2C=C1

Name:

Murrayamine-I

ZINC:

ZINC000015257203

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).