BioLiP

PDB

BioLiP

PDB CCD ID:

4SB

Number of entries in BioLiP:

Chemical formula:

C17 H18 Br N3 O2

InChI:

InChI=1S/C17H18BrN3O2/c18-15-10-12(6-7-16(15)22)11-20-21-17(23)14(8-9-19)13-4-2-1-3-5-13/h1-7,10-11,14,22H,8-9,19H2,(H,21,23)/b20-11+/t14-/m1/s1

InChIKey:

KNVUNNKRDYNEOP-XLTHYULKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NCC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2ccccc2
OpenEye OEToolkits 1.7.0	c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(CCN)C(=O)NN=Cc2ccc(c(c2)Br)O
CACTVS 3.370	NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c2ccccc2
ACDLabs 12.01	Brc2cc(/C=N/NC(=O)C(c1ccccc1)CCN)ccc2O

Name:

(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide

ZINC:

ZINC000095920824

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).