Chemical Components in the PDB

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EX6 : Summary

Code

EX6

One-letter code

X

Molecule name

3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
OpenEye OEToolkits 2.0.7 3-azanyl-4-[[(2~{S},3~{S})-3-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]-2-oxidanyl-ethoxy]-2-phenyl-piperidin-1-yl]methyl]benzoic acid

Formula

C27 H28 Cl2 N2 O4

Formal charge

0

Molecular weight

515.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1
SMILES CACTVS 3.385 Nc1cc(ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4ccccc4)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl
Canonical SMILES CACTVS 3.385 Nc1cc(ccc1CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl

IUPAC InChI

InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1

IUPAC InChI key

WIHIMICVVOCQNM-NXCFDTQHSA-N
EX6

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-14

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned