EJ1

(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid

Created:	2018-01-12
Last modified:	2018-03-07

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2 entries where EJ1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	0

2D diagram of EJ1

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Chemical Component Summary
Name	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pentanoic acid
Formula	C₁₄ H₂₂ N₅ O₇ P
Molecular Weight	403.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1(NC=C(C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
SMILES	CACTVS	3.385	CC1=C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(C(=CN=C(CCCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	CC1=C(O)\C(=C/N=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(\N)/NCCC\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O
InChI	InChI	1.03	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
InChIKey	InChI	1.03	RHCMSTSZICWJMS-GXVFZPQQSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.