BioLiP

PDB

BioLiP

PDB CCD ID:

MQR

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O

InChI:

InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1

InChIKey:

HFURVWIZXOIASJ-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CCCN(C1)C(=O)c2ccc3c(c2)nccn3
ACDLabs 12.01	O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
OpenEye OEToolkits 1.7.6	C[C@@H]1CCCN(C1)C(=O)c2ccc3c(c2)nccn3
CACTVS 3.370	C[CH]1CCCN(C1)C(=O)c2ccc3nccnc3c2
CACTVS 3.370	C[C@@H]1CCCN(C1)C(=O)c2ccc3nccnc3c2

Name:

[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-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).