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Summary Geometry Related PDB entries

7KU

Summary

Name:	1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
Formula:	C14 H19 N5 O
Formal charge:	0
Formula weight:	273.334 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	1-[(3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3
InChI	InChI	1.03	InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKey	InChI	1.03	HTWQEUNJZRNASZ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2

222415

數據於2024-07-10公開中

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