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Summary Geometry Related PDB entries

C01

Summary

Name:	(2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE
Synonyms:	ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST
Formula:	C25 H30 N O5
Formal charge:	-1
Formula weight:	424.509 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate
OpenEye OEToolkits	1.5.0	(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
SMILES	CACTVS	3.341	CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
SMILES	OpenEye OEToolkits	1.5.0	CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C
InChI	InChI	1.03	InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1
InChIKey	InChI	1.03	RYNHNIDEKCRWHJ-QFIPXVFZSA-M

218853

PDB entries from 2024-04-24

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