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Summary Geometry Related PDB entries

A1A0Z

Summary

Name:	(5S)-1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]-5-phenylpyrrolidin-2-one
Formula:	C20 H16 F N5 O
Formal charge:	0
Formula weight:	361.372 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1C(=O)CCC1c1ccccc1
InChI	InChI	1.06	InChI=1S/C20H16FN5O/c21-13-6-7-14-15(10-13)24-19-18(14)20(23-11-22-19)25-26-16(8-9-17(26)27)12-4-2-1-3-5-12/h1-7,10-11,16H,8-9H2,(H2,22,23,24,25)/t16-/m0/s1
InChIKey	InChI	1.06	TYRMPBYKQUAOMJ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4[C@@H](CCC4=O)c5ccccc5)c23)c1
SMILES	CACTVS	3.385	Fc1ccc2c([nH]c3ncnc(NN4[CH](CCC4=O)c5ccccc5)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC(=O)N2Nc3c4c5ccc(cc5[nH]c4ncn3)F

248636

PDB entries from 2026-02-04

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