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Summary Geometry Related PDB entries

A1AEO

Summary

Name:	(4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline
Formula:	C21 H18 F N3 O5
Formal charge:	0
Formula weight:	411.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline
OpenEye OEToolkits	2.0.7	(2~{S},4~{S})-1-[2-fluoranyl-5-[(4-oxidanylidene-3~{H}-phthalazin-1-yl)methyl]phenyl]carbonyl-4-oxidanyl-pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CC(O)CN1C(=O)c1cc(ccc1F)CC1=NNC(=O)c2ccccc21
InChI	InChI	1.06	InChI=1S/C21H18FN3O5/c22-16-6-5-11(8-17-13-3-1-2-4-14(13)19(27)24-23-17)7-15(16)20(28)25-10-12(26)9-18(25)21(29)30/h1-7,12,18,26H,8-10H2,(H,24,27)(H,29,30)/t12-,18-/m0/s1
InChIKey	InChI	1.06	JKGJSRKNKYMRHL-SGTLLEGYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[C@H](N(C1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F)C(O)=O
SMILES	CACTVS	3.385	O[CH]1C[CH](N(C1)C(=O)c2cc(CC3=NNC(=O)c4ccccc34)ccc2F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4C[C@H](C[C@H]4C(=O)O)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CC(CC4C(=O)O)O)F

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PDB entries from 2026-02-04

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