4ST

1,2,3,4-TETRAHYDROGEN-STAUROSPORINE

Created:	2005-03-14
Last modified:	2020-06-05

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5 entries where 4ST is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	4
Bond Count	72
Aromatic Bond Count	19

2D diagram of 4ST

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Chemical Component Summary
Name	1,2,3,4-TETRAHYDROGEN-STAUROSPORINE
Synonyms	AFN941
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₂₈ H₃₀ N₄ O₃
Molecular Weight	470.563
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
SMILES	CACTVS	3.341	CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
SMILES	OpenEye OEToolkits	1.5.0	CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
Canonical SMILES	CACTVS	3.341	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
InChI	InChI	1.03	InChI=1S/C28H30N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKey	InChI	1.03	KIZWKTROWIIMNN-FYTWVXJKSA-N

Related Resource References

Resource Name	Reference
PubChem	4369398

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