C77 Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API C77

5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine

Created:	2012-01-19
Last modified:	2012-01-19

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1 entries where C77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	7
Bond Count	80
Aromatic Bond Count	15

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Chemical Component Summary
Name	5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Systematic Name (OpenEye OEToolkits)	(3aS,4S,6aR)-4-[5-[1-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,2,3-triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
Formula	C25 H34 N10 O4 S
Molecular Weight	570.667
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CC7OC(n4c5ncnc(N)c5nc4)C6OC(OC67)(C)C
SMILES	CACTVS	3.370	CC1(C)O[CH]2[CH](Cn3cc(CCCCC[CH]4SC[CH]5NC(=O)N[CH]45)nn3)O[CH]([CH]2O1)n6cnc7c(N)ncnc67
SMILES	OpenEye OEToolkits	1.7.6	CC1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCCC6C7C(CS6)NC(=O)N7)C
Canonical SMILES	CACTVS	3.370	CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]2O1)n6cnc7c(N)ncnc67
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)Cn5cc(nn5)CCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)C
InChI	InChI	1.03	InChI=1S/C25H34N10O4S/c1-25(2)38-19-15(37-23(20(19)39-25)35-12-29-18-21(26)27-11-28-22(18)35)9-34-8-13(32-33-34)6-4-3-5-7-16-17-14(10-40-16)30-24(36)31-17/h8,11-12,14-17,19-20,23H,3-7,9-10H2,1-2H3,(H2,26,27,28)(H2,30,31,36)/t14-,15+,16-,17-,19+,20+,23+/m0/s1
InChIKey	InChI	1.03	JOAMEQGLLLPUCO-SGEVEQOLSA-N

Related Resource References

Resource Name	Reference
PubChem	56940715

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