QGG

1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE

Created:	2008-02-07
Last modified:	2011-06-04

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1 entries where QGG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	11

2D diagram of QGG

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Chemical Component Summary
Name	1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE
Systematic Name (OpenEye OEToolkits)	(2R)-1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
Formula	C₁₅ H₁₆ Cl N₅ O₄ S
Molecular Weight	397.837
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C3N(S(=O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
SMILES	CACTVS	3.341	NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[CH]3C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2Cl)N=C(N)N
Canonical SMILES	CACTVS	3.341	NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1S(=O)(=O)N3CCC[C@@H]3C(=O)O)c(ncc2Cl)N=C(N)N
InChI	InChI	1.03	InChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.03	MWEYSFQTTAFUFL-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL227990
PubChem	9843775
ChEMBL	CHEMBL227990

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