Chemical Components in the PDB

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0CB : Summary

Code

0CB

One-letter code

X

Molecule name

{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
OpenEye OEToolkits 1.7.6 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]ethanoic acid

Formula

C27 H31 N5 O5 S

Formal charge

0

Molecular weight

537.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CS(=O)(=O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
SMILES CACTVS 3.370 CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(=N)N)S(=O)(=O)CC(=O)O
Canonical SMILES CACTVS 3.370 CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\C)/N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)/C(=N\[H])/N)S(=O)(=O)CC(=O)O

IUPAC InChI

InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)/b28-18+

IUPAC InChI key

NPBKHEMDWREFJJ-MTDXEUNCSA-N
0CB

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-04

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned