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Summary Geometry Related PDB entries

A1A6Z

Summary

Name:	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
Formula:	C13 H18 N4 O
Formal charge:	0
Formula weight:	246.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{S})-4,4-dimethyl-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(C)(C)CN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H18N4O/c1-13(2)5-9(6-18)17(7-13)12-10-3-4-14-11(10)15-8-16-12/h3-4,8-9,18H,5-7H2,1-2H3,(H,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	AVDKBIKDIPMAKV-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C[C@@H](CO)N(C1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CC1(C)C[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(C[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CC(N(C1)c2c3cc[nH]c3ncn2)CO)C

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