BioLiP

PDB

BioLiP

PDB CCD ID:

RFQ

Number of entries in BioLiP:

Chemical formula:

C24 H21 N4 O2 S2

InChI:

InChI=1S/C24H22N4O2S2/c25-23(21-9-3-11-31-21)27-17-6-1-5-16(13-17)20(29)15-30-19-8-2-7-18(14-19)28-24(26)22-10-4-12-32-22/h1-14,20,29H,15H2,(H2,25,27)(H2,26,28)/t20-/m1/s1

InChIKey:

ZCTCFQXRJWOQIL-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3
ACDLabs 12.01	N(c3cc(OCC(O)c2cccc(NC(=[N@H])c1sccc1)c2)ccc3)C(=[N@H])c4sccc4
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1cccs1)\Nc2cccc(c2)[C@@H](COc3cccc(c3)[N]/C(=N\[H])/c4cccs4)O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)C(COc3cccc(c3)[N]C(=N)c4cccs4)O
CACTVS 3.385	O[CH](COc1cccc([N]C(=N)c2sccc2)c1)c3cccc(NC(=N)c4sccc4)c3

Name:

N-{3-[(1S)-2-(3-{(Z)-[amino(thiophen-2-yl)methylidene]amino}phenoxy)-1-hydroxyethyl]phenyl}thiophene-2-carboximidamide

ZINC:

ZINC000103253473

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).