English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

4U8

Summary

Name:	5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
Formula:	C28 H29 N O3
Formal charge:	0
Formula weight:	427.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-tert-butylphenyl)-1-[4-(propan-2-yloxy)phenyl]-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.9.2	5-(4-tert-butylphenyl)-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c4ccc(n1c(C(O)=O)cc3c1ccc(c2ccc(cc2)C(C)(C)C)c3)cc4)C(C)C
InChI	InChI	1.03	InChI=1S/C28H29NO3/c1-18(2)32-24-13-11-23(12-14-24)29-25-15-8-20(16-21(25)17-26(29)27(30)31)19-6-9-22(10-7-19)28(3,4)5/h6-18H,1-5H3,(H,30,31)
InChIKey	InChI	1.03	GUMCVDVWBMLUSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)n2c(cc3cc(ccc23)c4ccc(cc4)C(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4ccc(cc4)C(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(C)Oc1ccc(cc1)n2c3ccc(cc3cc2C(=O)O)c4ccc(cc4)C(C)(C)C

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon