BioLiP

PDB

BioLiP

PDB CCD ID:

B98

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O2 S

InChI:

InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1

InChIKey:

TXYKBKYDFZQOCB-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN
ACDLabs 10.04	O=C2NC(CNc1c3cc(OC)ccc3sc12)CN
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1)c3c(s2)C(=O)NC(CN3)CN
CACTVS 3.341	COc1ccc2sc3C(=O)N[CH](CN)CNc3c2c1
CACTVS 3.341	COc1ccc2sc3C(=O)N[C@H](CN)CNc3c2c1

Name:

(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one

ChEMBL:

CHEMBL555205

DrugBank:

DB07431

ZINC:

ZINC000039258537

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).