BioLiP

PDB

BioLiP

PDB CCD ID:

ZH4

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O4

InChI:

InChI=1S/C21H17N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-11-9-15(10-12-17)5-2-3-6-16-7-4-8-18(22)13-16/h4,7-14,19,25H,22H2,1H3,(H,23,26)/t14-,19+/m1/s1

InChIKey:

HOPLGMFTTVLMDZ-KUHUBIRLSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O
CACTVS 3.370	C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2cccc(N)c2)C(=O)N=O
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O
OpenEye OEToolkits 1.7.0	CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2cccc(c2)N)O
ACDLabs 12.01	O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1cc(N)ccc1)cc2)C(O)C

Name:

4-[4-(3-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-nitroso-1-oxobutan-2-yl]benzamide

ZINC:

ZINC000064746719

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).