BioLiP

PDB

BioLiP

PDB CCD ID:

XY5

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O2

InChI:

InChI=1S/C16H16N4O2/c17-12-5-3-10-1-2-11-4-6-13(18-9-16(21)22)8-15(11)20-19-14(10)7-12/h3-8,18H,1-2,9,17H2,(H,21,22)/b20-19-

InChIKey:

IKRVZASJFAMVAN-VXPUYCOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC(=O)O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC(=O)O
CACTVS 3.385	Nc1ccc2CCc3ccc(NCC(O)=O)cc3N=Nc2c1

Name:

2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal

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).