BioLiP

PDB

BioLiP

PDB CCD ID:

BW7

Number of entries in BioLiP:

Chemical formula:

C22 H29 N5 O3

InChI:

InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1

InChIKey:

CPPUUUMUDLYZRX-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN)c3)N4CCOCC4
CACTVS 3.385	CC(C)n1ncc2c(cc(nc12)c3cccc(OC[C@H](O)CN)c3)N4CCOCC4
OpenEye OEToolkits 2.0.6	CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4
OpenEye OEToolkits 2.0.6	CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H](CN)O)N4CCOCC4
ACDLabs 12.01	C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN

Name:

(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-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).