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Summary Geometry Related PDB entries

QT0

Summary

Name:	5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
Formula:	C17 H15 F N6 O2
Formal charge:	0
Formula weight:	354.338 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
OpenEye OEToolkits	2.0.7	5-[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-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]c3cc(F)ccc3c21
InChI	InChI	1.03	InChI=1S/C17H15FN6O2/c18-10-3-4-11-12(6-10)21-14-13(11)15(20-8-19-14)24-5-1-2-9(7-24)16-22-23-17(25)26-16/h3-4,6,8-9H,1-2,5,7H2,(H,23,25)(H,19,20,21)/t9-/m1/s1
InChIKey	InChI	1.03	HVWUCQLKBDJYJU-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N4CCC[C@H](C4)C5=NNC(=O)O5)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N4CCC[CH](C4)C5=NNC(=O)O5)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)C5=NNC(=O)O5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C5=NNC(=O)O5

227344

PDB entries from 2024-11-13

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