Chemical Components in the PDB

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4CV : Summary

Code

4CV

One-letter code

X

Molecule name

3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.9.2 3-[(5-bromanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-yl-benzenesulfonamide

Formula

C17 H19 Br N6 O3 S

Formal charge

0

Molecular weight

467.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(N1CCOCC1)ccc(S(NC)(=O)=O)cc2Nc4c3c(Br)cnc3ncn4
SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1
SMILES OpenEye OEToolkits 1.9.2 CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4

IUPAC InChI

InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)

IUPAC InChI key

IMXJHHQPHUBYBA-UHFFFAOYSA-N
4CV

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-28

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned