BioLiP

PDB

BioLiP

PDB CCD ID:

IXT

Number of entries in BioLiP:

Chemical formula:

C22 H23 Br N4 O4

InChI:

InChI=1S/C22H23BrN4O4/c1-4-31-21(16-6-8-17(9-7-16)27-11-5-10-25-27)22(28)26-24-14-15-12-18(29-2)20(23)19(13-15)30-3/h5-14,21H,4H2,1-3H3,(H,26,28)/b24-14+/t21-/m0/s1

InChIKey:

BZLLDUWCQPWMTL-GQBLCDNYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
CACTVS 3.385	CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 2.0.7	CCOC(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3)OC)Br)OC
OpenEye OEToolkits 2.0.7	CCO[C@@H](c1ccc(cc1)n2cccn2)C(=O)N/N=C/c3cc(c(c(c3)OC)Br)OC
ACDLabs 12.01	COc1cc(cc(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1cccn1

Name:

(2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide

ZINC:

ZINC000068198217

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).