BioLiP

PDB

BioLiP

PDB CCD ID:

327

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O S

InChI:

InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1

InChIKey:

JIIBOYBTIWHZFJ-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC
CACTVS 3.341	CCC[C@H]1COc2ccsc2C(=N)N1
ACDLabs 10.04	O1c2ccsc2C(=[N@H])NC(C1)CCC
CACTVS 3.341	CCC[CH]1COc2ccsc2C(=N)N1
OpenEye OEToolkits 1.5.0	[H]N=C1c2c(ccs2)OCC(N1)CCC

Name:

(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

ChEMBL:

CHEMBL1230023

DrugBank:

DB07001

ZINC:

ZINC000039187988

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).