3H4

(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate

Created:	2014-08-19
Last modified:	2020-06-05

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1 entries where 3H4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	4
Bond Count	86
Aromatic Bond Count	0

2D diagram of 3H4

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Chemical Component Summary
Name	(1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate
Synonyms	PM060184
Systematic Name (OpenEye OEToolkits)	[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]octa-1,6-dien-4-yl] carbamate
Formula	C₃₁ H₄₅ N₃ O₇
Molecular Weight	571.705
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C\C=C/C)C/C=C\NC(=O)C(NC(=O)\C=C/C=C\C(=C\C(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N
SMILES	CACTVS	3.385	COC1=CC[CH](OC1=O)[CH](C)C=C(C)C=CC=CC(=O)N[CH](C(=O)NC=CC[CH](CC=CC)OC(N)=O)C(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC=CCC(CC=CNC(=O)C(C(C)(C)C)NC(=O)C=CC=CC(=CC(C)C1CC=C(C(=O)O1)OC)C)OC(=O)N
Canonical SMILES	CACTVS	3.385	COC1=CC[C@H](OC1=O)[C@@H](C)\C=C(C)\C=C/C=C\C(=O)N[C@H](C(=O)N\C=C/C[C@H](C\C=C/C)OC(N)=O)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	C/C=C\C[C@@H](C/C=C\NC(=O)[C@H](C(C)(C)C)NC(=O)/C=C\C=C/C(=C/[C@H](C)[C@@H]1CC=C(C(=O)O1)OC)/C)OC(=O)N
InChI	InChI	1.03	InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1
InChIKey	InChI	1.03	IEKGSKLKBICCHQ-BDOJOPHNSA-N

Drug Info: DrugBank

DrugBank ID	DB13137
Name	PM-060184
Groups	investigational
Description	PM060184 has been used in trials studying Solid Tumors.
Synonyms	PM-060184
Categories	Lactones Pyrans
CAS number	960210-99-5

Related Resource References

Resource Name	Reference
PubChem	57788271
ChEMBL	CHEMBL4297636

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.