HCE

{(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine

Created:	2012-05-11
Last modified:	2021-03-01

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1 entries where HCE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	3
Bond Count	52
Aromatic Bond Count	10

2D diagram of HCE

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Chemical Component Summary
Name	{(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}-L-methionine
Synonyms	homocysteine-DADMe-Immucillin-A
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-4-[[(3S,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-oxidanyl-pyrrolidin-3-yl]methylsulfanyl]butanoic acid
Formula	C₁₆ H₂₄ N₆ O₃ S
Molecular Weight	380.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCSCC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILES	CACTVS	3.370	N[CH](CCSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCC(C(=O)O)N
Canonical SMILES	CACTVS	3.370	N[C@@H](CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C16H24N6O3S/c17-11(16(24)25)1-2-26-7-10-5-22(6-12(10)23)4-9-3-19-14-13(9)20-8-21-15(14)18/h3,8,10-12,19,23H,1-2,4-7,17H2,(H,24,25)(H2,18,20,21)/t10-,11+,12+/m1/s1
InChIKey	InChI	1.03	DQWJHDQQDUJDLQ-WOPDTQHZSA-N

Related Resource References

Resource Name	Reference
PubChem	71305040

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