BioLiP

PDB

BioLiP

PDB CCD ID:

U9P

Number of entries in BioLiP:

Chemical formula:

C23 H26 N8 O2

InChI:

InChI=1S/C23H26N8O2/c1-14(2)30-6-4-20(29-30)19-12-31-22(28-21(19)27-17-5-7-33-13-17)18(11-26-31)15-8-16(10-25-9-15)23(32)24-3/h4,6,8-12,14,17H,5,7,13H2,1-3H3,(H,24,32)(H,27,28)/t17-/m0/s1

InChIKey:

XGJBIMKIGAOMPJ-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4)nc23)c5ccn(n5)C(C)C
ACDLabs 12.01	CC(C)n1ccc(n1)c1cn2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC
CACTVS 3.385	CNC(=O)c1cncc(c1)c2cnn3cc(c(N[CH]4CCOC4)nc23)c5ccn(n5)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2NC5CCOC5
OpenEye OEToolkits 2.0.7	CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2N[C@H]5CCOC5

Name:

(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide

ChEMBL:

CHEMBL5221518

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).