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Summary Geometry Related PDB entries

7H4

Summary

Name:	1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
Formula:	C15 H21 N5 O
Formal charge:	0
Formula weight:	287.36 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	1-[(2~{S},5~{R})-2-methyl-5-(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	n3c2c(c(NC1CCC(C)N(C(=O)CC)C1)ncn2)cc3
InChI	InChI	1.03	InChI=1S/C15H21N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKey	InChI	1.03	VCTGEVNTYUYDAZ-WDEREUQCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CCC(=O)N1C[CH](CC[CH]1C)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2

223532

PDB entries from 2024-08-07

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