BioLiP

PDB

BioLiP

PDB CCD ID:

A1BNV

Number of entries in BioLiP:

Chemical formula:

C26 H26 F N3 O4 S

InChI:

InChI=1S/C26H26FN3O4S/c27-21-11-5-4-10-20(21)25(31)29-23(18-19-8-2-1-3-9-19)26(32)28-22-12-6-7-13-24(22)30-14-16-35(33,34)17-15-30/h1-13,23H,14-18H2,(H,28,32)(H,29,31)/t23-/m1/s1

InChIKey:

GDQUFAMUOYIJII-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C[C@H](C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F
CACTVS 3.385	Fc1ccccc1C(=O)N[CH](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4
ACDLabs 14.52	O=S1(=O)CCN(CC1)c1ccccc1NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1F
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CC(C(=O)Nc2ccccc2N3CCS(=O)(=O)CC3)NC(=O)c4ccccc4F
CACTVS 3.385	Fc1ccccc1C(=O)N[C@H](Cc2ccccc2)C(=O)Nc3ccccc3N4CC[S](=O)(=O)CC4

Name:

N-[2-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)phenyl]-Nalpha-(2-fluorobenzoyl)-D-phenylalaninamide

ChEMBL:

CHEMBL5430436

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).