BioLiP

PDB

BioLiP

PDB CCD ID:

IVE

Number of entries in BioLiP:

Chemical formula:

C23 H30 Br N3 O5

InChI:

InChI=1S/C23H30BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-14,22,25H,4,9-12,15H2,1-3H3,(H,26,28)/t22-/m0/s1

InChIKey:

JSEXKAZDFLBFCG-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7	CCO[C@@H](c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385	CCO[C@H](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3
OpenEye OEToolkits 2.0.7	CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NNCc3cc(c(c(c3)OC)Br)OC
CACTVS 3.385	CCO[CH](C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3

Name:

(2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide

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).