BioLiP

PDB

BioLiP

PDB CCD ID:

ZQ6

Number of entries in BioLiP:

Chemical formula:

C23 H32 N6 O2

InChI:

InChI=1S/C23H32N6O2/c1-15(2)18-13-27-29-22(26-12-17-6-4-5-7-20(17)31-3)10-21(28-23(18)29)25-11-16-8-9-24-14-19(16)30/h4-7,10,13,15-16,19,24,26,30H,8-9,11-12,14H2,1-3H3,(H,25,28)/t16-,19+/m1/s1

InChIKey:

RYZYAFQBJREEFR-APWZRJJASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cnn2c1nc(cc2NCc3ccccc3OC)NC[C@H]4CCNC[C@@H]4O
OpenEye OEToolkits 2.0.7	CC(C)c1cnn2c1nc(cc2NCc3ccccc3OC)NCC4CCNCC4O
CACTVS 3.385	COc1ccccc1CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc4n2ncc4C(C)C
CACTVS 3.385	COc1ccccc1CNc2cc(NC[CH]3CCNC[CH]3O)nc4n2ncc4C(C)C

Name:

(3~{R},4~{R})-4-[[[7-[(2-methoxyphenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

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).