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Summary Geometry Related PDB entries

A1A58

Summary

Name:	[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Formula:	C11 H13 F N4 O
Formal charge:	0
Formula weight:	236.246 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(2S,4S)-4-fluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{S},4~{S})-4-fluoranyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC(F)CN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C11H13FN4O/c12-7-3-8(5-17)16(4-7)11-9-1-2-13-10(9)14-6-15-11/h1-2,6-8,17H,3-5H2,(H,13,14,15)/t7-,8-/m0/s1
InChIKey	InChI	1.06	SXAWBYVRAIILLK-YUMQZZPRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1C[C@H](F)CN1c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH]1C[CH](F)CN1c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@H]3CO)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC(CC3CO)F

250835

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