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4S2 : Summary
Code ![](/pdbe/static/images/help.png)
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4S2
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C20 H23 N5 O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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429.493 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C=2(N=C(NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O)C(CO)C5)O |
SMILES
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CACTVS |
3.385 |
OC[CH]1C[CH](NC2=C(C(=O)NC(=N2)NC3CC3)c4sc5ccccc5n4)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)nc(s2)C3=C(N=C(NC3=O)NC4CC4)NC5CC(C(C5O)O)CO |
Canonical SMILES
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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
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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 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | FXWUDZUPMZEZQL-NRXFTUCASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (30 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-05-17
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Last modified at ![](/pdbe/static/images/help.png)
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2015-08-28
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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