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Summary Geometry Related PDB entries

A1AJF

Summary

Name:	4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C12 H13 N7
Formal charge:	0
Formula weight:	255.279 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	2.0.7	4-[(3~{R})-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(CN1c1ncnc2[NH]ccc21)n1cncn1
InChI	InChI	1.06	InChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	XAFNVRMYELKWLB-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	C1CN(C[CH]1n2cncn2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4

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