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Summary Geometry Related PDB entries

HLO

Summary

Name:	1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
Formula:	C15 H17 N5 O4
Formal charge:	2
Formula weight:	331.327 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[({2,4-bis[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium
OpenEye OEToolkits	1.5.0	1-[[2,4-bis[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O
SMILES_CANONICAL	CACTVS	3.341	NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2\C=N\O)cc1
SMILES	CACTVS	3.341	NC(=O)c1cc[n+](COC[n+]2ccc(C=NO)cc2C=NO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O)\C=N\O
SMILES	OpenEye OEToolkits	1.5.0	c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2C=NO)C=NO
InChI	InChI	1.03	InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
InChIKey	InChI	1.03	SODKCPHRJDOHMI-UHFFFAOYSA-P

222415

PDB entries from 2024-07-10

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