Chemical Components in the PDB

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D6J : Summary

Code

D6J

One-letter code

X

Molecule name

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide

Formula

C29 H35 N5 O4 S

Formal charge

0

Molecular weight

549.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
SMILES OpenEye OEToolkits 1.7.6 CCC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.385 CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1

IUPAC InChI key

OVCZZMWCFCLIPI-FTJBHMTQSA-N
D6J

wwPDB Information

Atom count

74 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2016-01-22

Status

Released

Obsoleted

Not Assigned