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Summary Geometry Related PDB entries

A1A02

Summary

Name:	(5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one
Formula:	C15 H14 F N5 O
Formal charge:	0
Formula weight:	299.303 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{R})-1-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C15H14FN5O/c1-8-2-5-12(22)21(8)20-15-13-10-4-3-9(16)6-11(10)19-14(13)17-7-18-15/h3-4,6-8H,2,5H2,1H3,(H2,17,18,19,20)/t8-/m1/s1
InChIKey	InChI	1.06	UHALWXUZDPMFAG-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]c4cc(F)ccc4c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3c4ccc(cc4[nH]c3ncn2)F

248636

PDB entries from 2026-02-04

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