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Summary Geometry Related PDB entries

EI5

Summary

Name:	3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
Formula:	C23 H23 Cl N2 O3
Formal charge:	0
Formula weight:	410.893 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1
InChIKey	InChI	1.03	LLDXOPKUNJTIRF-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3
SMILES	CACTVS	3.385	O[CH](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNC[C@H](c3cccc(c3)Cl)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)c2cccc(c2)NCCNCC(c3cccc(c3)Cl)O

222415

PDB entries from 2024-07-10

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