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Summary Geometry Related PDB entries

A1IFQ

Summary

Name:	(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
Formal charge:	0
Formula weight:	444.479 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(7~{S})-1-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)amino]-6,6-dimethyl-7-oxidanyl-7,8-dihydrobenzo[cd]indole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	CC1(C)[C@@H](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
SMILES	CACTVS	3.385	CC1(C)[CH](O)Cc2n(c3ccc(O)cc3)c(Nc4ccc(O)cc4)c5c(ccc1c25)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)C[C@@H]1O)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccc(c3c2c(n(c3Nc4ccc(cc4)O)c5ccc(cc5)O)CC1O)C(=O)O)C

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