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Summary Geometry Related PDB entries

S3E

Summary

Name:	[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
Formula:	C12 H14 N4 O3
Formal charge:	0
Formula weight:	262.265 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[(2~{S})-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CN(CCO1)c1ncnc2[NH]ccc12
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
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCO[C@H](C3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCOC(C3)CC(=O)O

222415

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