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Summary Geometry Related PDB entries

RFU

Summary

Name:	3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
Formula:	C17 H16 F N5 O2
Formal charge:	0
Formula weight:	341.34 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
OpenEye OEToolkits	2.0.7	3-[(3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c([NH]c2c1)ncnc3N1CCC(C1)N1CCOC1=O
InChI	InChI	1.06	InChI=1S/C17H16FN5O2/c18-10-1-2-12-13(7-10)21-15-14(12)16(20-9-19-15)22-4-3-11(8-22)23-5-6-25-17(23)24/h1-2,7,9,11H,3-6,8H2,(H,19,20,21)/t11-/m1/s1
InChIKey	InChI	1.06	JXLRADUCHRSAKP-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N4CC[C@H](C4)N5CCOC5=O)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(N4CC[CH](C4)N5CCOC5=O)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H](C4)N5CCOC5=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC(C4)N5CCOC5=O

224931

数据于2024-09-11公开中

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