BioLiP

PDB

BioLiP

PDB CCD ID:

S7D

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O2

InChI:

InChI=1S/C10H15N3O2/c1-9-7-12(5-6-15-9)10(14)8-13-4-2-3-11-13/h2-4,9H,5-8H2,1H3/t9-/m0/s1

InChIKey:

YJMLTHJLDUBVIC-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(CCO1)C(=O)Cn2cccn2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	C[C@H]1CN(CCO1)C(=O)Cn2cccn2
OpenEye OEToolkits 2.0.6	CC1CN(CCO1)C(=O)Cn2cccn2

Name:

1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone

ZINC:

ZINC000048232216

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).