GM4

(2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol

Created:	2018-05-29
Last modified:	2018-10-17

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1 entries where GM4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	6

2D diagram of GM4

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Chemical Component Summary
Name	(2S,6S,11S)-6,11-dimethyl-3-(3-methylbut-2-en-1-yl)-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-8-ol
Systematic Name (OpenEye OEToolkits)	(1~{S},9~{S},13~{S})-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
Formula	C₁₉ H₂₇ N O
Molecular Weight	285.424
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(C)C2(c3c(CC1N(CC2)C[C@H]=C(C)C)ccc(c3)O)C
SMILES	CACTVS	3.385	C[CH]1[CH]2Cc3ccc(O)cc3[C]1(C)CCN2CC=C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC1C2Cc3ccc(cc3C1(CCN2CC=C(C)C)C)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1[C@@H]2Cc3ccc(cc3[C@]1(CCN2CC=C(C)C)C)O
InChI	InChI	1.03	InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
InChIKey	InChI	1.03	VOKSWYLNZZRQPF-CCKFTAQKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL60542
PubChem	12259685
ChEMBL	CHEMBL60542
CCDC/CSD	FIQFER

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.