BioLiP

PDB

BioLiP

PDB CCD ID:

C9B

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1

InChIKey:

SHOIDMMLBCSHEP-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
OpenEye OEToolkits 2.0.6	c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4
CACTVS 3.385	C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc34
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4

Name:

(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

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).