BioLiP

PDB

BioLiP

PDB CCD ID:

LTO

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O2

InChI:

InChI=1S/C18H23N3O2/c22-18(20-23)6-5-14-7-10-21(11-8-14)12-9-15-13-19-17-4-2-1-3-16(15)17/h1-6,13-14,19,23H,7-12H2,(H,20,22)/b6-5+

InChIKey:

ULPMTANVOCUWOD-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CCN3CCC(CC3)C=CC(=O)NO
ACDLabs 12.01	ONC(=O)/C=C/C1CCN(CCc2c[NH]c3ccccc23)CC1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CCN3CCC(CC3)/C=C/C(=O)NO
CACTVS 3.385	ONC(=O)\C=C\C1CCN(CC1)CCc2c[nH]c3ccccc23
CACTVS 3.385	ONC(=O)C=CC1CCN(CC1)CCc2c[nH]c3ccccc23

Name:

(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide

ChEMBL:

CHEMBL5207713

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).