| PDB CCD ID: | S4F |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C12 H17 Cl N4 O2 |
| InChI: | InChI=1S/C12H17ClN4O2/c13-10-11(14)15-7-16-12(10)17-5-1-2-8(6-17)3-4-9(18)19/h7-8H,1-6H2,(H,18,19)(H2,14,15,16)/t8-/m1/s1 |
| InChIKey: | JURSYTNKCJMCTM-MRVPVSSYSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | c1nc(c(c(n1)N2CCCC(C2)CCC(=O)O)Cl)N | | OpenEye OEToolkits 2.0.7 | c1nc(c(c(n1)N2CCC[C@@H](C2)CCC(=O)O)Cl)N | | ACDLabs 12.01 | O=C(O)CCC1CCCN(C1)c1ncnc(N)c1Cl | | CACTVS 3.385 | Nc1ncnc(N2CCC[C@H](CCC(O)=O)C2)c1Cl | | CACTVS 3.385 | Nc1ncnc(N2CCC[CH](CCC(O)=O)C2)c1Cl |
|
| Name: | 3-[(3R)-1-(6-amino-5-chloropyrimidin-4-yl)piperidin-3-yl]propanoic acid |
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