BioLiP

PDB

BioLiP

PDB CCD ID:

X1W

Number of entries in BioLiP:

Chemical formula:

C27 H32 N6 O

InChI:

InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1

InChIKey:

OILLVYGGTARBHU-BJKOFHAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12
OpenEye OEToolkits 2.0.7	CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CNCC4OCc5ccccc5
OpenEye OEToolkits 2.0.7	CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4OCc5ccccc5
CACTVS 3.385	CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CNC[C@H]4OCc5ccccc5)nc12

Name:

N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

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).