BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEE

Number of entries in BioLiP:

Chemical formula:

C28 H37 F3 N4 O3

InChI:

InChI=1S/C28H37F3N4O3/c1-3-38-22-9-8-20-6-4-7-23(24(20)16-22)19(2)35-14-10-21(11-15-35)25(17-32)27(37)34-18-26(36)33-13-5-12-28(29,30)31/h4-9,12,16,19,21,25H,3,10-11,13-15,17-18,32H2,1-2H3,(H,33,36)(H,34,37)/b12-5-/t19-,25-/m1/s1

InChIKey:

OGQIZZHTPOZXCR-MFKWAHDBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc2cccc([CH](C)N3CCC(CC3)[CH](CN)C(=O)NCC(=O)NCC=CC(F)(F)F)c2c1
CACTVS 3.385	CCOc1ccc2cccc([C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC\C=C/C(F)(F)F)c2c1
ACDLabs 14.52	CC(c1cccc2ccc(OCC)cc21)N1CCC(CC1)C(CN)C(=O)NCC(=O)NC\C=C/C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CCOc1ccc2cccc(c2c1)C(C)N3CCC(CC3)C(CN)C(=O)NCC(=O)NCC=CC(F)(F)F
OpenEye OEToolkits 3.1.0.0	CCOc1ccc2cccc(c2c1)[C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC/C=C\C(F)(F)F

Name:

(2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-(2-oxo-2-{[(2Z)-4,4,4-trifluorobut-2-en-1-yl]amino}ethyl)propanamide;
(2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-{2-oxo-2-[(4,4,4-trifluorobut-2-yn-1-yl)amino]ethyl}propanamide, 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).