G1C Ligand Summary Page - RCSB PDB

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247,287Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G1C

5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine

Created:	2009-09-11
Last modified:	2011-06-04

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2 entries where G1C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	5

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Chemical Component Summary
Name	5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
Systematic Name (OpenEye OEToolkits)	[(S)-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-chloro-methyl]phosphonic acid
Formula	C11 H17 Cl N5 O12 P3
Molecular Weight	539.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=P(O)(O)C(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
SMILES	CACTVS	3.352	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O3
SMILES	OpenEye OEToolkits	1.7.0	c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)Cl)O)O)N=C(NC2=O)N
Canonical SMILES	CACTVS	3.352	NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(O)=O)O3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)([C@H](P(=O)(O)O)Cl)O)O)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C11H17ClN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10-/m0/s1
InChIKey	InChI	1.03	GBPRSSRXOIDBNV-KQQCLRPBSA-N

Related Resource References

Resource Name	Reference
PubChem	45480160, 135566490

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