BioLiP

PDB

BioLiP

PDB CCD ID:

JVM

Number of entries in BioLiP:

Chemical formula:

C26 H28 N6 O

InChI:

InChI=1S/C26H28N6O/c27-13-18-1-3-21(4-2-18)25-26(22-7-5-20(6-8-22)23-14-30-31-15-23)32-24(16-29-25)33-17-19-9-11-28-12-10-19/h1-8,14-16,19,28H,9-13,17,27H2,(H,30,31)

InChIKey:

MYADMJMAENDCBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5c[nH]nc5
OpenEye OEToolkits 2.0.6	c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5c[nH]nc5
ACDLabs 12.01	NCc1ccc(cc1)c2ncc(nc2c4ccc(c3cnnc3)cc4)OCC5CCNCC5

Name:

1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine

ChEMBL:

CHEMBL4862682

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).