MID/PRD_000451

N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide

Created:1999-07-08
Last modified:  2021-03-01

MID/PRD_000451 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1PPC.

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count71
Aromatic Bond Count17
2D diagram of MID
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Chemical Component Summary

NameN(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide
SynonymsNAPAP
Systematic Name (OpenEye OEToolkits)N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]-2-(naphthalen-2-ylsulfonylamino)ethanamide
FormulaC27 H31 N5 O4 S
Molecular Weight521.631
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)c3cc2ccccc2cc3)Cc4ccc(C(=[N@H])N)cc4
SMILESCACTVS3.341NC(=N)c1ccc(C[CH](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1ccc(cc1)CC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)N
Canonical SMILESCACTVS3.341 NC(=N)c1ccc(C[C@@H](NC(=O)CN[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N4CCCCC4)cc1
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(/c1ccc(cc1)C[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)\N
InChIInChI1.03 InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
InChIKeyInChI1.03 XXTWZTPVNIYSJZ-XMMPIXPASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL51173
PubChem 445157
ChEMBL CHEMBL51173