BioLiP

PDB

BioLiP

PDB CCD ID:

1CM

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O

InChI:

InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1

InChIKey:

MODBYAQUXXEFRM-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc1ccncc1)C(c2ccccc2)CC
CACTVS 3.341	CC[CH](C(=O)Nc1ccncc1)c2ccccc2
OpenEye OEToolkits 1.5.0	CC[C@H](c1ccccc1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0	CCC(c1ccccc1)C(=O)Nc2ccncc2
CACTVS 3.341	CC[C@@H](C(=O)Nc1ccncc1)c2ccccc2

Name:

(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

DrugBank:

DB06890

ZINC:

ZINC000000030669

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).