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Summary Geometry Related PDB entries

A1DTH

Summary

Name:	4-[(3S)-3-(1H-1,2,3-triazol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C13 H15 N7
Formal charge:	0
Formula weight:	269.305 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C1CCC(CN1c1ncnc2[NH]ccc21)n1ccnn1
InChI	InChI	1.06	InChI=1S/C13H15N7/c1-2-10(20-7-5-17-18-20)8-19(6-1)13-11-3-4-14-12(11)15-9-16-13/h3-5,7,9-10H,1-2,6,8H2,(H,14,15,16)/t10-/m0/s1
InChIKey	InChI	1.06	PBQVKVZTEQHWEM-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@@H](CN(C1)c2ncnc3[nH]ccc23)n4ccnn4
SMILES	CACTVS	3.385	C1C[CH](CN(C1)c2ncnc3[nH]ccc23)n4ccnn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)n4ccnn4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4ccnn4

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PDB entries from 2026-11-04

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