3BP
2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Created: | 2004-11-29 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 78 |
Chiral Atom Count | 2 |
Bond Count | 80 |
Aromatic Bond Count | 19 |
Chemical Component Summary | |
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Name | 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE) |
Systematic Name (OpenEye OEToolkits) | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(4-phenylphenyl)propanoyl]amino]pentanediamide |
Formula | C30 H36 N6 O5 S |
Molecular Weight | 592.709 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC |
SMILES | CACTVS | 3.341 | CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
Canonical SMILES | CACTVS | 3.341 | CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
InChI | InChI | 1.03 | InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1 |
InChIKey | InChI | 1.03 | DSXLGZNVVMZNSK-IZZNHLLZSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 5326878 |
ChEMBL | CHEMBL1230094 |