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Summary Geometry Related PDB entries

FM8

Summary

Name:	[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
Formula:	C19 H19 Cl2 N4 O5 P
Formal charge:	0
Formula weight:	485.258 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
OpenEye OEToolkits	1.7.6	[(1S)-1-(3,4-dichlorophenyl)-3-[oxidanyl-[2-(1,2,4-triazol-1-ylmethyl)phenyl]carbonyl-amino]propyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
InChI	InChI	1.03	InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1
InChIKey	InChI	1.03	CGKYBZFXVQNZBL-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
SMILES	CACTVS	3.370	ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O)(O)=O)C(=O)c2ccccc2Cn3cncn3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Cn2cncn2)C(=O)N(CC[C@@H](c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Cn2cncn2)C(=O)N(CCC(c3ccc(c(c3)Cl)Cl)P(=O)(O)O)O

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