Chemical Components in the PDB

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B97 : Summary

Code

B97

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C21 H18 N4 O S

Formal charge

0

Molecular weight

374.459 Da

SMILES

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

IUPAC 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

IUPAC InChI key

CMWRPDHVGMHLSZ-GFCCVEGCSA-N
B97

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned