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Summary Geometry Related PDB entries

TLV

Summary

Name:	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
Formula:	C15 H11 Cl4 N O4
Formal charge:	0
Formula weight:	411.064 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	(2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H11Cl4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
InChIKey	InChI	1.03	VBDWMIRCJMLUKR-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.4	c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)O)N

222415

数据于2024-07-10公开中

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