BioLiP

PDB

BioLiP

PDB CCD ID:

A1B18

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2

InChI:

InChI=1S/C15H17N3O2/c16-15(20)12-3-4-14(19)18(9-12)8-10-1-2-11-5-6-17-13(11)7-10/h1-2,5-7,12,17H,3-4,8-9H2,(H2,16,20)/t12-/m0/s1

InChIKey:

DJIPBZNZGHFGJT-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCC(=O)N(C1)Cc2ccc3cc[nH]c3c2
OpenEye OEToolkits 3.1.0.0	c1cc(cc2c1cc[nH]2)CN3CC(CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1cc(cc2c1cc[nH]2)CN3C[C@H](CCC3=O)C(=O)N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(Cc2cc3[NH]ccc3cc2)C1
CACTVS 3.385	NC(=O)[CH]1CCC(=O)N(C1)Cc2ccc3cc[nH]c3c2

Name:

(3S)-1-[(1H-indol-6-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).