BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECZ

Number of entries in BioLiP:

Chemical formula:

C20 H23 N O6

InChI:

InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)/t14-/m0/s1

InChIKey:

HTYBIMSPDCMSCK-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc2OC[C@H](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O
CACTVS 3.385	CCOc1ccc2OC[CH](Cc2c1)C(=O)N(C)Cc3oc(C)c(c3)C(O)=O
OpenEye OEToolkits 2.0.7	CCOc1ccc2c(c1)CC(CO2)C(=O)N(C)Cc3cc(c(o3)C)C(=O)O
OpenEye OEToolkits 2.0.7	CCOc1ccc2c(c1)C[C@@H](CO2)C(=O)N(C)Cc3cc(c(o3)C)C(=O)O

Name:

5-[[[(3~{S})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl-methyl-amino]methyl]-2-methyl-furan-3-carboxylic acid

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).