BioLiP

PDB

BioLiP

PDB CCD ID:

1U9

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O

InChI:

InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+

InChIKey:

RRGBOWXXLBROIW-SNAWJCMRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N
CACTVS 3.370	NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1
CACTVS 3.370	NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1
ACDLabs 12.01	OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3

Name:

6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide

ChEMBL:

CHEMBL551628

ZINC:

ZINC000043059280

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).