CY8

Cyclopamine

Created:	2014-01-07
Last modified:	2021-03-13

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3 entries where CY8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	10
Bond Count	76
Aromatic Bond Count	0

2D diagram of CY8

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Chemical Component Summary
Name	Cyclopamine
Synonyms	(3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
Systematic Name (OpenEye OEToolkits)	(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
Formula	C₂₇ H₄₁ N O₂
Molecular Weight	411.62
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6
SMILES	CACTVS	3.385	C[CH]1CN[CH]2[CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[C]6(C)[CH]5CC4=C3C)O[CH]2C1
SMILES	OpenEye OEToolkits	1.7.6	CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
Canonical SMILES	CACTVS	3.385	C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
InChI	InChI	1.03	InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
InChIKey	InChI	1.03	QASFUMOKHFSJGL-LAFRSMQTSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL254129
PubChem	442972
ChEMBL	CHEMBL254129
ChEBI	CHEBI:4021
CCDC/CSD	UGEMEA

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.