BioLiP

PDB

BioLiP

PDB CCD ID:

LXM

Number of entries in BioLiP:

Chemical formula:

C18 H17 N O3

InChI:

InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1

InChIKey:

VKQHNAPJGDBELB-JQFCIGGWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H]1CN([C@@H]2[C@H]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)N2C[C@H]([C@H]3[C@@H]2c4ccccc4O3)CO
CACTVS 3.385	OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)N2CC(C3C2c4ccccc4O3)CO

Name:

[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

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).