A1CMG

17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

Created:	2025-08-05
Last modified:	2025-10-08

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1 entries where A1CMG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	96
Chiral Atom Count	0
Bond Count	102
Aromatic Bond Count	31

2D diagram of A1CMG

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Chemical Component Summary
Name	17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
Systematic Name (OpenEye OEToolkits)	17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
Formula	C₄₀ H₄₃ Cl F N₅ O₅ S
Molecular Weight	760.316
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1c(C)c2c3c4c(CSCc5nn(C)c(CCc6cc7cc(F)ccc7c(OCCCn1c2ccc3Cl)c6)c5)n(CCOCCOC)nc4C
SMILES	CACTVS	3.385	COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl
Canonical SMILES	CACTVS	3.385	COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl
InChI	InChI	1.06	InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49)
InChIKey	InChI	1.06	LUVOYGUFQRWXGQ-UHFFFAOYSA-N

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.