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Summary Geometry Related PDB entries

A1I4J

Summary

Name:	(3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine
Formula:	C27 H35 N9 O
Formal charge:	0
Formula weight:	501.627 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H35N9O/c1-2-10-34(9-1)26-15-28-14-23(31-26)24-17-36(33-32-24)27(18-37-19-27)25-8-7-22(13-30-25)35-11-3-4-21(16-35)29-12-20-5-6-20/h7-8,13-15,17,20-21,29H,1-6,9-12,16,18-19H2/t21-/m1/s1
InChIKey	InChI	1.06	BXXIEIRBQPUUPB-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CCN(C1)c2cncc(n2)c3cn(nn3)C4(COC4)c5ccc(cn5)N6CCC[C@H](C6)NCC7CC7
SMILES	CACTVS	3.385	C1CCN(C1)c2cncc(n2)c3cn(nn3)C4(COC4)c5ccc(cn5)N6CCC[CH](C6)NCC7CC7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ncc1N2CCC[C@H](C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cncc(n6)N7CCCC7
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ncc1N2CCCC(C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cncc(n6)N7CCCC7

254917

PDB entries from 2026-06-10

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