BioLiP

PDB

BioLiP

PDB CCD ID:

A1BS3

Number of entries in BioLiP:

Chemical formula:

C17 H25 N3 O2

InChI:

InChI=1S/C17H25N3O2/c1-17(2,3)13-8-4-5-9-14(13)19-16(22)20-10-6-7-12(11-20)15(18)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,18,21)(H,19,22)/t12-/m0/s1

InChIKey:

NNZDJLYJDJZVJG-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)c1ccccc1NC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	CC(C)(C)c1ccccc1NC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	CC(C)(C)c1ccccc1NC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	CC(C)(C)c1ccccc1NC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Nc1ccccc1C(C)(C)C)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-(2-tert-butylphenyl)piperidine-1,3-dicarboxamide

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).