S3E

[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid

Created:	2022-06-23
Last modified:	2022-07-13

Find Related PDB Entry
1 entries where S3E is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	10

2D diagram of S3E

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(2~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]ethanoic acid
Formula	C₁₂ H₁₄ N₄ O₃
Molecular Weight	262.265
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCO[C@H](C3)CC(=O)O
InChI	InChI	1.06	InChI=1S/C12H14N4O3/c17-10(18)5-8-6-16(3-4-19-8)12-9-1-2-13-11(9)14-7-15-12/h1-2,7-8H,3-6H2,(H,17,18)(H,13,14,15)/t8-/m0/s1
InChIKey	InChI	1.06	PRFABXNJKOXNTN-QMMMGPOBSA-N

Related Resource References

Resource Name	Reference
PubChem	164513207

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.