P5B
Summary
| Name: | N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLUTAMAMIDE |
| Synonyms: | 2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE) |
| Formula: | C26 H33 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 555.649 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(ethylsulfonyl)-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2ccccc2nc3)CCC(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.341 | CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCS(=O)(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | FJGWLOKDOKYXMU-FCHUYYIVSA-N |
