3GT

(3beta,4beta,5beta,10beta,11E,13E)-maytansine

Created:	2014-08-17
Last modified:	2014-09-05

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1 entries where 3GT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	94
Chiral Atom Count	8
Bond Count	97
Aromatic Bond Count	6

2D diagram of 3GT

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Chemical Component Summary
Name	(3beta,4beta,5beta,10beta,11E,13E)-maytansine
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₄ H₄₆ Cl N₃ O₁₀
Molecular Weight	692.196
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C(C(=O)OC3CC(=O)N(c1c(Cl)c(OC)cc(c1)CC(=CC=CC(OC)C2(O)NC(=O)OC(C2)C(C)C4OC34C)C)C)C)C
SMILES	CACTVS	3.385	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)[CH](C)N(C)C(C)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
SMILES	OpenEye OEToolkits	1.9.2	CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O
Canonical SMILES	CACTVS	3.385	CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
InChI	InChI	1.03	InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
InChIKey	InChI	1.03	WKPWGQKGSOKKOO-RSFHAFMBSA-N

Related Resource References

Resource Name	Reference
PubChem	5281828
ChEMBL	CHEMBL292702
ChEBI	CHEBI:6701

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.