BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSL

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N3 O3

InChI:

InChI=1S/C13H16ClN3O3/c1-20-10-4-2-3-9(14)11(10)16-13(19)17-6-5-8(7-17)12(15)18/h2-4,8H,5-7H2,1H3,(H2,15,18)(H,16,19)/t8-/m0/s1

InChIKey:

MROSVTPISGFMGH-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1NC(=O)N2CCC(C2)C(=O)N)Cl
CACTVS 3.385	COc1cccc(Cl)c1NC(=O)N2CC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1cccc(c1NC(=O)N2CC[C@@H](C2)C(=O)N)Cl
CACTVS 3.385	COc1cccc(Cl)c1NC(=O)N2CC[CH](C2)C(N)=O
ACDLabs 14.52	O=C(N)C1CCN(C1)C(=O)Nc1c(OC)cccc1Cl

Name:

(3S)-N~1~-(2-chloro-6-methoxyphenyl)pyrrolidine-1,3-dicarboxamide

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).