BioLiP

PDB

BioLiP

PDB CCD ID:

O5G

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O3

InChI:

InChI=1S/C22H24N4O3/c1-15-7-8-23-18(11-15)19-13-20(25-24-19)22(27)26-9-10-29-14-17(26)12-16-5-3-4-6-21(16)28-2/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H,24,25)/t17-/m1/s1

InChIKey:

FTBXWZMCYGGBTG-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4OC
ACDLabs 12.01	c3(C(N2CCOCC2Cc1ccccc1OC)=O)cc(nn3)c4cc(ccn4)C
CACTVS 3.385	COc1ccccc1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC
CACTVS 3.385	COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4

Name:

{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone

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).