BioLiP

PDB

BioLiP

PDB CCD ID:

3SB

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O3

InChI:

InChI=1S/C16H17N3O3/c1-10-7-12(20)8-14(21)13(10)9-18-19-16(22)15(17)11-5-3-2-4-6-11/h2-9,15,20-21H,17H2,1H3,(H,19,22)/b18-9+/t15-/m0/s1

InChIKey:

AZDBUHXHTHEIHT-UPAIAECRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O
ACDLabs 12.01	O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2)N
OpenEye OEToolkits 1.7.0	Cc1cc(cc(c1C=NNC(=O)C(c2ccccc2)N)O)O
CACTVS 3.370	Cc1cc(O)cc(O)c1C=NNC(=O)[CH](N)c2ccccc2
CACTVS 3.370	Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c2ccccc2

Name:

(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide

ZINC:

ZINC000095921076

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).