BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOH

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O3

InChI:

InChI=1S/C14H19N3O3/c1-20-12-5-3-2-4-10(12)8-13(18)17-7-6-11(9-17)16-14(15)19/h2-5,11H,6-9H2,1H3,(H3,15,16,19)

InChIKey:

GQYBHVCKCWFZQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Cc1ccccc1OC)N1CCC(NC(N)=O)C1
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[C@H](C2)NC(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC[C@H](C2)NC(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2CC[CH](C2)NC(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CCC(C2)NC(=O)N

Name:

N-{(3S)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}urea

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).