BioLiP

PDB

BioLiP

PDB CCD ID:

AQ7

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O4

InChI:

InChI=1S/C12H20N2O4/c1-3-10(15)14-6-4-5-9(7-14)11(16)13-8(2)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t8-,9+/m0/s1

InChIKey:

HQZBKHPGGGAOQQ-DTWKUNHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(=O)O
CACTVS 3.385	CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=O)O
ACDLabs 12.01	C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1

Name:

N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine;
N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form

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).