HHJ

5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine

Created:	2014-07-29
Last modified:	2019-09-18

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1 entries where HHJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	4
Bond Count	61
Aromatic Bond Count	15

2D diagram of HHJ

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Chemical Component Summary
Name	5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
Formula	C₂₁ H₂₃ N₇ O₆
Molecular Weight	469.451
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4NC(=NC5=O)N)O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O
InChI	InChI	1.03	InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	WKHCFGWBMMFLHU-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1934757
PubChem	54758697, 136042250
ChEMBL	CHEMBL1934757

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.