BioLiP

PDB

BioLiP

PDB CCD ID:

RPU

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O6

InChI:

InChI=1S/C18H19NO6/c1-11(7-13-3-2-6-23-13)18(22)19-14(9-17(20)21)12-4-5-15-16(8-12)25-10-24-15/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,22)(H,20,21)/t11-,14-/m1/s1

InChIKey:

UYBDWJKXHXPRQV-BXUZGUMPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](Cc1ccco1)C(=O)N[C@H](CC(=O)O)c2ccc3c(c2)OCO3
CACTVS 3.385	C[CH](Cc1occc1)C(=O)N[CH](CC(O)=O)c2ccc3OCOc3c2
CACTVS 3.385	C[C@H](Cc1occc1)C(=O)N[C@H](CC(O)=O)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7	CC(Cc1ccco1)C(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3
ACDLabs 12.01	CC(Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1

Name:

(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic 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).