BioLiP

PDB

BioLiP

PDB CCD ID:

4F5

Number of entries in BioLiP:

Chemical formula:

C26 H28 N6 O3 S

InChI:

InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1

InChIKey:

PJMHAMNPKRDQBR-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 1.9.2	CC(=O)Nc1ccc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
OpenEye OEToolkits 1.9.2	CC(=O)Nc1ccc(cc1)N([C@H](c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3
CACTVS 3.385	CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01	CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O

Name:

N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide

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).