Chemical Components in the PDB

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4S2 : Summary

Code

4S2

One-letter code

X

Molecule name

5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
OpenEye OEToolkits 1.9.2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-4-[[(1R,2S,3R,4R)-4-(hydroxymethyl)-2,3-bis(oxidanyl)cyclopentyl]amino]-1H-pyrimidin-6-one

Formula

C20 H23 N5 O4 S

Formal charge

0

Molecular weight

429.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C=2(N=C(NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O)C(CO)C5)O
SMILES CACTVS 3.385 OC[CH]1C[CH](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)NC5CC(C(C5O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@H]1C[C@@H](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)CO

IUPAC InChI

InChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1

IUPAC InChI key

FXWUDZUPMZEZQL-NRXFTUCASA-N
4S2

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-17

Last modified at

2015-08-28

Status

Released

Obsoleted

Not Assigned