1GI

8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid

Created:	2021-06-22
Last modified:	2021-11-10

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1 entries where 1GI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	26

2D diagram of 1GI

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Chemical Component Summary
Name	8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-[[(1~{R})-1-cyclopropylethyl]amino]purine-2-carboxylic acid
Formula	C₂₆ H₂₂ Cl N₅ O₂ S
Molecular Weight	504.003
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1nc2nc(c3cc4ccsc4cc3)n(Cc3ccc(Cl)cc3)c2c(NC(C)C2CC2)n1
SMILES	CACTVS	3.385	C[CH](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H](Nc1nc(nc2nc(n(Cc3ccc(Cl)cc3)c12)c4ccc5sccc5c4)C(O)=O)C6CC6
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](C1CC1)Nc2c3c(nc(n3Cc4ccc(cc4)Cl)c5ccc6c(c5)ccs6)nc(n2)C(=O)O
InChI	InChI	1.03	InChI=1S/C26H22ClN5O2S/c1-14(16-4-5-16)28-22-21-23(30-24(29-22)26(33)34)31-25(18-6-9-20-17(12-18)10-11-35-20)32(21)13-15-2-7-19(27)8-3-15/h2-3,6-12,14,16H,4-5,13H2,1H3,(H,33,34)(H,28,29,30)/t14-/m1/s1
InChIKey	InChI	1.03	VYDVBUHEXZQWED-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	90319650

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.