BioLiP

PDB

BioLiP

PDB CCD ID:

X5G

Number of entries in BioLiP:

Chemical formula:

C27 H36 N6 O2

InChI:

InChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30)

InChIKey:

CXYOUSONGUCKEF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3
ACDLabs 12.01	O(c4c(cc(Nc3nc(n1cc(c(c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C

Name:

1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol

ChEMBL:

CHEMBL3622942

ZINC:

ZINC000263620338

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).