BioLiP

PDB

BioLiP

PDB CCD ID:

A1ABI

Number of entries in BioLiP:

Chemical formula:

C16 H19 N O4

InChI:

InChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1

InChIKey:

ZKBHRRUVLLYBJN-IPYPFGDCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O
CACTVS 3.385	CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7	CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C
CACTVS 3.385	CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O
OpenEye OEToolkits 2.0.7	CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C

Name:

ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

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).