Chemical Components in the PDB

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A0S : Summary

Code

A0S

One-letter code

X

Molecule name

(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
OpenEye OEToolkits 2.0.6 (5~{R})-4-(5-bromanylfuran-2-yl)carbonyl-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1~{H}-1,4-benzodiazepin-2-one

Formula

C21 H16 Br F N2 O3

Formal charge

0

Molecular weight

443.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
SMILES CACTVS 3.385 Cc1ccc2NC(=O)CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
Canonical SMILES CACTVS 3.385 Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F

IUPAC InChI

InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1

IUPAC InChI key

IPHKQIFYQWJQAB-HXUWFJFHSA-N
A0S

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2017-07-28

Status

Released

Obsoleted

Not Assigned