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Summary Geometry Related PDB entries

RZ9

Summary

Name:	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C13 H14 N6 O2
Formal charge:	0
Formula weight:	286.289 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
OpenEye OEToolkits	2.0.7	5-[(3~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3~{H}-1,3,4-oxadiazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C13H14N6O2/c20-13-18-17-12(21-13)8-2-1-5-19(6-8)11-9-3-4-14-10(9)15-7-16-11/h3-4,7-8H,1-2,5-6H2,(H,18,20)(H,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.06	FSJZPCQWTVULBE-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1NN=C(O1)[C@H]2CCCN(C2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)C4=NNC(=O)O4
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4

222415

数据于2024-07-10公开中

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