GMD

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol

Created:	2018-05-29
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where GMD is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	10

2D diagram of GMD

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol
Synonyms	hydroxybutylthio-DADMe-Immucillin-A
Systematic Name (OpenEye OEToolkits)	(3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(4-oxidanylbutylsulfanylmethyl)pyrrolidin-3-ol
Formula	C₁₆ H₂₅ N₅ O₂ S
Molecular Weight	351.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(O)CCCSCC1CN(CC1O)Cc2cnc3c2ncnc3N
SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCCO)C3)c[nH]c12
SMILES	OpenEye OEToolkits	2.0.6	c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CSCCCCO
Canonical SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCCO)C3)c[nH]c12
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](C3)O)CSCCCCO
InChI	InChI	1.03	InChI=1S/C16H25N5O2S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-24-4-2-1-3-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1
InChIKey	InChI	1.03	LDGNPMXZDVLXIT-OLZOCXBDSA-N

Related Resource References

Resource Name	Reference
PubChem	92045112

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.