Chemical Components in the PDB

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YTG : Summary

Code

YTG

One-letter code

X

Molecule name

N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-chlorophenyl)-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[2-(5-oxidanyl-1~{H}-indol-3-yl)ethanoylamino]-3-phenyl-propanamide

Formula

C26 H24 Cl N3 O3

Formal charge

0

Molecular weight

461.94 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)N(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1c[NH]c2ccc(O)cc21
SMILES CACTVS 3.385 CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)Cl)C(=O)C(Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O
Canonical SMILES CACTVS 3.385 CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1ccc(cc1)Cl)C(=O)[C@H](Cc2ccccc2)NC(=O)Cc3c[nH]c4c3cc(cc4)O

IUPAC InChI

InChI=1S/C26H24ClN3O3/c1-30(20-9-7-19(27)8-10-20)26(33)24(13-17-5-3-2-4-6-17)29-25(32)14-18-16-28-23-12-11-21(31)15-22(18)23/h2-12,15-16,24,28,31H,13-14H2,1H3,(H,29,32)/t24-/m0/s1

IUPAC InChI key

NPICZGLGMXHEPY-DEOSSOPVSA-N
YTG

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-31

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned