A1IFQ

(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid

Created:	2024-06-25
Last modified:	2025-05-07

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1 entries where A1IFQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	1
Bond Count	61
Aromatic Bond Count	22

2D diagram of A1IFQ

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Chemical Component Summary
Name	(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid
Formula	C₂₆ H₂₄ N₂ O₅
Molecular Weight	444.479
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)CC1O)C(=O)O)C
Canonical SMILES	CACTVS	3.385	CC1(C)[C@@H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)C[C@@H]1O)C(=O)O)C
InChI	InChI	1.06	InChI=1S/C26H24N2O5/c1-26(2)19-12-11-18(25(32)33)22-23(19)20(13-21(26)31)28(15-5-9-17(30)10-6-15)24(22)27-14-3-7-16(29)8-4-14/h3-12,21,27,29-31H,13H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKey	InChI	1.06	UPILIIDBNLOCIT-NRFANRHFSA-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.