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Summary Geometry Related PDB entries

A1IGW

Summary

Name:	(E)-7-(4-chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(4-(phenyldiazenyl)-3-(trifluoromethoxy)phenoxy)-3,7-dihydro-1H-purine-2,6-dione
Synonyms:	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
Formula:	C29 H24 Cl F3 N6 O5
Formal charge:	0
Formula weight:	628.986 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[4-[(~{E})-phenyldiazenyl]-3-(trifluoromethyloxy)phenoxy]purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H24ClF3N6O5/c1-37-25-24(26(41)38(28(37)42)14-5-15-40)39(17-18-8-10-19(30)11-9-18)27(34-25)43-21-12-13-22(23(16-21)44-29(31,32)33)36-35-20-6-3-2-4-7-20/h2-4,6-13,16,40H,5,14-15,17H2,1H3/b36-35+
InChIKey	InChI	1.06	RLPPTOPHMTXQKJ-ULDVOPSXSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12
SMILES	CACTVS	3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc(N=Nc5ccccc5)c(OC(F)(F)F)c4)nc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)/N=N/c4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(c(n2)Oc3ccc(c(c3)OC(F)(F)F)N=Nc4ccccc4)Cc5ccc(cc5)Cl)C(=O)N(C1=O)CCCO

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PDB entries from 2026-01-28

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