BioLiP

PDB

BioLiP

PDB CCD ID:

A1B34

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2

InChI:

InChI=1S/C15H17N3O2/c16-15(20)11-4-5-14(19)18(9-11)8-10-2-1-3-13-12(10)6-7-17-13/h1-3,6-7,11,17H,4-5,8-9H2,(H2,16,20)/t11-/m0/s1

InChIKey:

ZFXTXOZEQPVJKQ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2cc[nH]c2c1)CN3C[C@H](CCC3=O)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2cccc3[nH]ccc23
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2cccc3[NH]ccc23)C1
OpenEye OEToolkits 3.1.0.0	c1cc(c2cc[nH]c2c1)CN3CC(CCC3=O)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2cccc3[nH]ccc23

Name:

(3S)-1-[(1H-indol-4-yl)methyl]-6-oxopiperidine-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).