BioLiP

PDB

BioLiP

PDB CCD ID:

ZYW

Number of entries in BioLiP:

Chemical formula:

C11 H14 Br N5 O

InChI:

InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

InChIKey:

BJUBFXSKTBULRW-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN
ACDLabs 10.04	Brc1cnc3c(c1N2CC(OCC2)CN)cnn3
OpenEye OEToolkits 1.6.1	c1c2c(c(cnc2[nH]n1)Br)N3CCO[C@H](C3)CN
CACTVS 3.352	NC[CH]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
CACTVS 3.352	NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23

Name:

1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

DrugBank:

DB08781

ZINC:

ZINC000039001861

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).