Chemical Components in the PDB

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0VF : Summary

Code

0VF

One-letter code

X

Molecule name

4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.6 4-[[(3S)-1-[7-[(3,4-dimethoxyphenyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

Formula

C25 H24 N6 O5 S

Formal charge

0

Molecular weight

520.56 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5
SMILES CACTVS 3.370 COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
Canonical SMILES CACTVS 3.370 COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3

IUPAC InChI

InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1

IUPAC InChI key

GRGCZORIQMQMAN-KRWDZBQOSA-N
0VF

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-10

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned