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Summary Geometry Related PDB entries

A1BKG

Summary

Name:	(3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
Formula:	C16 H15 F2 N5 O
Formal charge:	0
Formula weight:	331.32 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3R)-1-(2-fluoroethyl)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(3~{R})-1-(2-fluoranylethyl)-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FCCN1CCC(Nc2ncnc3[NH]c4cc(F)ccc4c32)C1=O
InChI	InChI	1.06	InChI=1S/C16H15F2N5O/c17-4-6-23-5-3-11(16(23)24)21-14-13-10-2-1-9(18)7-12(10)22-15(13)20-8-19-14/h1-2,7-8,11H,3-6H2,(H2,19,20,21,22)/t11-/m1/s1
InChIKey	InChI	1.06	PAPDQKXRAJMUIT-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	FCCN1CC[C@@H](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O
SMILES	CACTVS	3.385	FCCN1CC[CH](Nc2ncnc3[nH]c4cc(F)ccc4c23)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCN(C4=O)CCF
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCN(C4=O)CCF

248636

PDB entries from 2026-02-04

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