Chemical Components in the PDB

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C3M : Summary

Code

C3M

One-letter code

X

Molecule name

N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE

Synonyms

INHIBITOR OF THROMBIN

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide
OpenEye OEToolkits 1.5.0 N-[(2R,3S)-3-amino-2-hydroxy-4-phenyl-butyl]naphthalene-2-sulfonamide

Formula

C20 H22 N2 O3 S

Formal charge

0

Molecular weight

370.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3
SMILES CACTVS 3.341 N[CH](Cc1ccccc1)[CH](O)CN[S](=O)(=O)c2ccc3ccccc3c2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(CNS(=O)(=O)c2ccc3ccccc3c2)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccccc1)[C@H](O)CN[S](=O)(=O)c2ccc3ccccc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]([C@@H](CNS(=O)(=O)c2ccc3ccccc3c2)O)N

IUPAC InChI

InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1

IUPAC InChI key

QSSWSEQPKCCATQ-VQTJNVASSA-N
C3M

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned