KAL

Kalimantacin

Created:	2019-01-21
Last modified:	2021-03-01

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1 entries where KAL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	87
Chiral Atom Count	5
Bond Count	86
Aromatic Bond Count	0

2D diagram of KAL

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Chemical Component Summary
Name	Kalimantacin
Synonyms	batumin
Systematic Name (OpenEye OEToolkits)	(2~{E},5~{R},10~{Z},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
Formula	C₃₀ H₄₈ N₂ O₇
Molecular Weight	548.711
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(N)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O
Canonical SMILES	CACTVS	3.385	C[C@@H](C\C=C\C=C/CCC(=C)C[C@@H](C)C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)[C@H](C)[C@@H](C)OC(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](C/C=C/C=C\CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC(=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O)N)O
InChI	InChI	1.03	InChI=1S/C30H48N2O7/c1-20(14-22(3)15-23(4)17-28(35)36)12-10-8-7-9-11-13-21(2)16-26(33)18-27(34)19-32-29(37)24(5)25(6)39-30(31)38/h7-9,11,17,21-22,24-25,27,34H,1,10,12-16,18-19H2,2-6H3,(H2,31,38)(H,32,37)(H,35,36)/b8-7-,11-9+,23-17+/t21-,22+,24+,25+,27+/m0/s1
InChIKey	InChI	1.03	GENAAYFYLGYPIQ-DPTWSAQQSA-N

Related Resource References

Resource Name	Reference
PubChem	146014955

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.