BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMY

Number of entries in BioLiP:

Chemical formula:

C18 H12 Cl2 F3 N9 O

InChI:

InChI=1S/C18H12Cl2F3N9O/c1-17(18(21,22)23)8-30(11-7-24-13-5-12(20)29-31(13)14(11)17)16(33)28-9-4-10(19)15(25-6-9)32-26-2-3-27-32/h2-7H,8H2,1H3,(H,28,33)/t17-/m1/s1

InChIKey:

LWFJAKMDGYYQHE-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(F)(F)F
CACTVS 3.385	C[C]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F
CACTVS 3.385	C[C@]1(CN(C(=O)Nc2cnc(n3nccn3)c(Cl)c2)c4cnc5cc(Cl)nn5c14)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	C[C@]1(CN(c2c1n3c(cc(n3)Cl)nc2)C(=O)Nc4cc(c(nc4)n5nccn5)Cl)C(F)(F)F
ACDLabs 14.52	FC(F)(F)C1(C)CN(c2cnc3cc(Cl)nn3c21)C(=O)Nc1cnc(c(Cl)c1)n1nccn1

Name:

(8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-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).