2D5

5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine

Created:	2013-09-21
Last modified:	2014-10-15

Find Related PDB Entry
1 entries where 2D5 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	64
Chiral Atom Count	5
Bond Count	68
Aromatic Bond Count	16

2D diagram of 2D5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
Systematic Name (OpenEye OEToolkits)	(3R)-N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Formula	C₂₃ H₂₉ N₇ O₄ S
Molecular Weight	499.586
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=O)[CH]4Cc5ccccc5CN4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC(NC2)C(=O)NCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C[C@@H](NC2)C(=O)NCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChI	InChI	1.03	InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1
InChIKey	InChI	1.03	HMZSUDMWDJASBZ-AXKRAVOISA-N

Related Resource References

Resource Name	Reference
PubChem	78673837

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.