9MQ

{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid

Created: 2012-06-22
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count82
Aromatic Bond Count17
2D diagram of 9MQ
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Chemical Component Summary

Name{Benzyl-[(S)-3-[((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-amino}-acetic acid
Systematic Name (OpenEye OEToolkits)2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-(phenylmethyl)amino]ethanoic acid
FormulaC30 H36 N6 O6 S
Molecular Weight608.708
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
SMILESCACTVS3.385NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CN(CC(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILESCACTVS3.385 NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)Cc4ccccc4)C1
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(Cc2ccccc2)CC(=O)O)NS(=O)(=O)c3ccc4ccccc4c3
InChIInChI1.03 InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
InChIKeyInChI1.03 ZWJYDBRLGHLMKT-NVQXNPDNSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL341260
PubChem 10031628
ChEMBL CHEMBL341260