BioLiP

PDB

BioLiP

PDB CCD ID:

L2I

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O

InChI:

InChI=1S/C16H19N3O/c1-17-11-9-15(13-6-3-2-4-7-13)16(20)19-14-8-5-10-18-12-14/h2-8,10,12,15,17H,9,11H2,1H3,(H,19,20)/t15-/m0/s1

InChIKey:

AMGHFKIRDXLNJU-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNCC[CH](C(=O)Nc1cccnc1)c2ccccc2
ACDLabs 12.01	O=C(Nc1cccnc1)C(CCNC)c1ccccc1
OpenEye OEToolkits 2.0.7	CNCC[C@@H](c1ccccc1)C(=O)Nc2cccnc2
OpenEye OEToolkits 2.0.7	CNCCC(c1ccccc1)C(=O)Nc2cccnc2
CACTVS 3.385	CNCC[C@H](C(=O)Nc1cccnc1)c2ccccc2

Name:

(2S)-4-(methylamino)-2-phenyl-N-(pyridin-3-yl)butanamide

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).