BioLiP

PDB

BioLiP

PDB CCD ID:

H6U

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O2 S

InChI:

InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

InChIKey:

PBAPPPCECJKMCM-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O
CACTVS 3.385	Nc1scc(CC(=O)Nc2ccc(CCNC[CH](O)c3ccccc3)cc2)n1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O
CACTVS 3.385	Nc1scc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1

Name:

2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide

ChEMBL:

CHEMBL2095212

DrugBank:

DB08893

ZINC:

ZINC000001996784

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).