BioLiP

PDB

BioLiP

PDB CCD ID:

JHX

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N5 O2

InChI:

InChI=1S/C18H20ClN5O2/c1-26-18-16(23-14(9-21-18)11-2-3-11)17(25)22-13-6-7-24(10-13)15-5-4-12(19)8-20-15/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H,22,25)

InChIKey:

IZUDNYOYKVEQHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ncc(nc1C(=O)NC1CCN(C1)c1ncc(Cl)cc1)C1CC1
OpenEye OEToolkits 2.0.7	COc1c(nc(cn1)C2CC2)C(=O)NC3CCN(C3)c4ccc(cn4)Cl
OpenEye OEToolkits 2.0.7	COc1c(nc(cn1)C2CC2)C(=O)N[C@@H]3CCN(C3)c4ccc(cn4)Cl
CACTVS 3.385	COc1ncc(nc1C(=O)N[CH]2CCN(C2)c3ccc(Cl)cn3)C4CC4
CACTVS 3.385	COc1ncc(nc1C(=O)N[C@@H]2CCN(C2)c3ccc(Cl)cn3)C4CC4

Name:

N-[(3R)-1-(5-chloropyridin-2-yl)pyrrolidin-3-yl]-6-cyclopropyl-3-methoxypyrazine-2-carboxamide

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).