Chemical Components in the PDB

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I8B : Summary

Code

I8B

One-letter code

X

Molecule name

(2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid

Formula

C24 H28 N4 O4 S

Formal charge

0

Molecular weight

468.569 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(c2ccccc12)[S](=O)(=O)N[CH](CCN)C(=O)N[CH](Cc3ccccc3)C(O)=N
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c2c1cccc2)S(=O)(=O)NC(CCN)C(=O)NC(Cc3ccccc3)C(=N)O
Canonical SMILES CACTVS 3.385 Cc1ccc(c2ccccc12)[S](=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc3)C(O)=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\O

IUPAC InChI

InChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1

IUPAC InChI key

VTNCZBXJSGKDLS-SFTDATJTSA-N
I8B

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned