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Summary Geometry Related PDB entries

034

Summary

Name:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:	C28 H22 Cl2 N2 O4
Formal charge:	0
Formula weight:	521.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.7.2	5-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-1H-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
SMILES_CANONICAL	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl
SMILES	CACTVS	3.370	CC(C)c1onc(c1COc2ccc(cc2)c3ccc4[nH]c(cc4c3)C(O)=O)c5c(Cl)cccc5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cc([nH]5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)cc([nH]5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
InChIKey	InChI	1.03	RYEIPXVNZXWZFN-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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