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Summary Geometry Related PDB entries

KU8

Summary

Name:	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
Formula:	C21 H21 F N4 O2
Formal charge:	0
Formula weight:	380.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
OpenEye OEToolkits	1.5.0	4-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
SMILES	CACTVS	3.341	Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
InChI	InChI	1.03	InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKey	InChI	1.03	HGEPGGJUGUMFHT-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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