BioLiP

PDB

BioLiP

PDB CCD ID:

4UP

Number of entries in BioLiP:

Chemical formula:

C19 H16 N2 O

InChI:

InChI=1S/C19H16N2O/c20-19(21)16-9-7-13-10-15(8-6-14(13)11-16)18-17(22-18)12-4-2-1-3-5-12/h1-11,17-18H,(H3,20,21)/t17-,18-/m0/s1

InChIKey:

RZYGGGSOUBZFKW-ROUUACIJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=N)c1ccc2cc(ccc2c1)[C@@H]3O[C@H]3c4ccccc4
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)[C@H]3[C@@H](O3)c4ccccc4)\N
CACTVS 3.370	NC(=N)c1ccc2cc(ccc2c1)[CH]3O[CH]3c4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C2C(O2)c3ccc4cc(ccc4c3)C(=N)N
ACDLabs 12.01	[N@H]=C(N)c2ccc1cc(ccc1c2)C4OC4c3ccccc3

Name:

6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide

ZINC:

ZINC000043023624

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).