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Summary Geometry Related PDB entries

XZR

Summary

Name:	7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:	C27 H27 Cl N2 O5 S
Formal charge:	0
Formula weight:	527.032 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[(1~{R})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H27ClN2O5S/c1-16(35-14-18-8-6-17(13-29)7-9-18)21-4-3-5-22-24(26(27(31)32)30-25(21)22)19-10-11-20(23(28)12-19)15-36(2,33)34/h3-12,16,30H,13-15,29H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKey	InChI	1.06	JCXDRPGSXCBCFR-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
SMILES	CACTVS	3.385	C[CH](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OCc4ccc(cc4)CN
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OCc4ccc(cc4)CN

227344

数据于2024-11-13公开中

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