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Summary Geometry Related PDB entries

1P5

Summary

Name:	(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
Formula:	C20 H26 N8 O
Formal charge:	0
Formula weight:	394.473 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
OpenEye OEToolkits	1.6.1	(1S,3S)-1-[6-(2-azanylpyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethyl-piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4
SMILES_CANONICAL	CACTVS	3.352	CCN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
SMILES	CACTVS	3.352	CCN(CC)C(=O)[CH]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCN(CC)C(=O)[C@H]1CCC[N@@](C1)c2cc(ncn2)c3c(nn4c3nccc4)N
SMILES	OpenEye OEToolkits	1.7.0	CCN(CC)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(nn4c3nccc4)N
InChI	InChI	1.03	InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
InChIKey	InChI	1.03	DKQKJWFBAJGEBC-AWEZNQCLSA-N

221051

PDB entries from 2024-06-12

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