BioLiP

PDB

BioLiP

PDB CCD ID:

A1B46

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O2

InChI:

InChI=1S/C15H19N3O2/c1-2-12-6-3-7-13(17-12)9-14(19)18-8-4-5-11(10-18)15(16)20/h2-3,6-7,11H,1,4-5,8-10H2,(H2,16,20)/t11-/m0/s1

InChIKey:

BMEGHVOHSIRYBH-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C=Cc1cccc(n1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccc(C=C)n2
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccc(C=C)n2
ACDLabs 14.52	O=C(Cc1cccc(C=C)n1)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	C=Cc1cccc(n1)CC(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-1-[(6-ethenylpyridin-2-yl)acetyl]piperidine-3-carboxamide

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).