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Summary Geometry Related PDB entries

B97

Summary

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
Formula:	C21 H18 N4 O S
Formal charge:	0
Formula weight:	374.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3NC(CNc2c4c1ccc(nc1ccc4sc23)c5ccc(nc5)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
SMILES	CACTVS	3.341	C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)N[C@@H](CN5)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)C(=O)NC(CN5)C
InChI	InChI	1.03	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	InChI	1.03	CMWRPDHVGMHLSZ-GFCCVEGCSA-N

218853

PDB entries from 2024-04-24

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