6LC

9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine

Created:	2016-04-29
Last modified:	2017-05-10

Find Related PDB Entry
1 entries where 6LC 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	42
Chiral Atom Count	4
Bond Count	44
Aromatic Bond Count	10

2D diagram of 6LC

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
Systematic Name (OpenEye OEToolkits)	1-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]guanidine
Formula	C₁₃ H₁₈ N₈ O₃
Molecular Weight	334.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CN/C(N)=N)=[C@H]C1C(O)C(O)C(O1)n2cnc3c2ncnc3N
SMILES	CACTVS	3.385	NC(=N)NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	2.0.4	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=N)N)O)O)N
Canonical SMILES	CACTVS	3.385	NC(=N)NC\C=C\[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.4	[H]/N=C(/N)\NC/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChI	InChI	1.03	InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/b2-1+/t6-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	FHVPFJNCKGYEAI-PVCWFOJLSA-N

Related Resource References

Resource Name	Reference
PubChem	101886146

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.