BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMX

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl2 N9 O

InChI:

InChI=1S/C18H15Cl2N9O/c1-18(2)9-27(12-8-21-14-6-13(20)26-28(14)15(12)18)17(30)25-10-5-11(19)16(22-7-10)29-23-3-4-24-29/h3-8H,9H2,1-2H3,(H,25,30)

InChIKey:

FUOQPKPHPXKUJT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14
ACDLabs 14.52	Clc1cc2ncc3c(n2n1)C(C)(C)CN3C(=O)Nc1cnc(c(Cl)c1)n1nccn1
OpenEye OEToolkits 3.1.0.0	CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C

Name:

(9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8,8-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-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).