BioLiP

PDB

BioLiP

PDB CCD ID:

O5P

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O2

InChI:

InChI=1S/C21H22N4O2/c1-15-7-8-22-18(11-15)19-13-20(24-23-19)21(26)25-9-10-27-14-17(25)12-16-5-3-2-4-6-16/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,24)/t17-/m1/s1

InChIKey:

MZWBXVWTKIKBTJ-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4ccccc4
CACTVS 3.385	Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[C@H]3Cc4ccccc4
ACDLabs 12.01	c4(cc(c3cc(C(N2CCOCC2Cc1ccccc1)=O)nn3)ncc4)C
CACTVS 3.385	Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccccc4

Name:

[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone

ChEMBL:

CHEMBL5208865

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).