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Summary Geometry Related PDB entries

A1A9V

Summary

Name:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H21 N5 O
Formal charge:	0
Formula weight:	275.349 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-piperidin-1-yl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1
InChI	InChI	1.06	InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.06	YEEGJHOSBGROQX-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](CN1CCCCC1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](CN1CCCCC1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CN3CCCCC3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CN3CCCCC3)CO

255239

PDB entries from 2026-06-17

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