BioLiP

PDB

BioLiP

PDB CCD ID:

S9A

Number of entries in BioLiP:

Chemical formula:

C23 H29 N7 O2

InChI:

InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)

InChIKey:

BMWMKGNVAMXXCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1CNC(=O)N2CC(C2)OC(C)C)c3ccnc(n3)Nc4cnn(c4)C

Name:

~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide

ChEMBL:

CHEMBL4744041

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).