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Summary Geometry Related PDB entries

A1AV9

Summary

Name:	Targocil-II
Synonyms:	1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
Formula:	C26 H22 Cl N O6
Formal charge:	0
Formula weight:	479.909 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
OpenEye OEToolkits	2.0.7	(2~{R})-1-[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxidanylidene-furo[3,2-g]chromen-6-yl]ethanoyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCCN1C(=O)CC1=C(C)c2cc3c(occ3c3ccc(Cl)cc3)c(C)c2OC1=O
InChI	InChI	1.06	InChI=1S/C26H22ClNO6/c1-13-17-10-19-20(15-5-7-16(27)8-6-15)12-33-23(19)14(2)24(17)34-26(32)18(13)11-22(29)28-9-3-4-21(28)25(30)31/h5-8,10,12,21H,3-4,9,11H2,1-2H3,(H,30,31)/t21-/m1/s1
InChIKey	InChI	1.06	AKQCCBGXRNNPLS-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CC(=O)N2CCC[C@@H]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc13
SMILES	CACTVS	3.385	CC1=C(CC(=O)N2CCC[CH]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c(cc3c1OC(=O)C(=C3C)CC(=O)N4CCC[C@@H]4C(=O)O)c(co2)c5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(cc3c1OC(=O)C(=C3C)CC(=O)N4CCCC4C(=O)O)c(co2)c5ccc(cc5)Cl

250359

PDB entries from 2026-03-11

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