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

A8R

Summary

Name:	(2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
Formula:	C33 H37 Cl N2 O4
Formal charge:	0
Formula weight:	561.111 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
OpenEye OEToolkits	2.0.7	(2~{S})-2-[5-[[5-[[(1~{S})-1-(4-~{tert}-butylphenyl)ethyl]carbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C)c2C
InChI	InChI	1.03	InChI=1S/C33H37ClN2O4/c1-19-21(3)36(18-23-8-14-28(34)30(16-23)40-22(4)32(38)39)29-15-11-25(17-27(19)29)31(37)35-20(2)24-9-12-26(13-10-24)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
InChIKey	InChI	1.03	NPMSSJHJPGMEJW-UNMCSNQZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@@H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
SMILES	CACTVS	3.385	C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=O)O)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)C

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon