BioLiP

PDB

BioLiP

PDB CCD ID:

B97

Number of entries in BioLiP:

Chemical formula:

C21 H18 N4 O S

InChI:

InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1

InChIKey:

CMWRPDHVGMHLSZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
ACDLabs 10.04	O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
OpenEye OEToolkits 1.5.0	Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C
CACTVS 3.341	C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
OpenEye OEToolkits 1.5.0	Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C

Name:

(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one

ChEMBL:

CHEMBL1231206

DrugBank:

DB07430

ZINC:

ZINC000039258365

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).