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BioLiP

PDB CCD ID: B98
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN
ACDLabs 10.04O=C2NC(CNc1c3cc(OC)ccc3sc12)CN
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c3c(s2)C(=O)NC(CN3)CN
CACTVS 3.341COc1ccc2sc3C(=O)N[CH](CN)CNc3c2c1
CACTVS 3.341COc1ccc2sc3C(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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