PRD_001221
Summary
| Name: | phenylacetyl-Arg-Val-Arg-(amidomethyl)benzamidine |
| Formula: | C33 H52 N12 O4 |
| Fomular weight: | 680.844 |
| Component type: | peptide-like |
| Polymer sequences: | HY1, ARG, VAL, ARG, 00S |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N~5~-[amino(iminio)methyl]-N~2~-(phenylacetyl)-L-ornithyl-L-valyl-N~5~-[amino(iminio)methyl]-N-(4-carbamimidoylbenzyl)-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[[(2S)-1-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-(2-phenylethanoylamino)pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCCNC(=[NH2+])/N)C(C)C)CCCNC(=[NH2+])\N)Cc2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C33H50N12O4/c1-20(2)27(45-30(48)25(11-7-17-41-33(38)39)43-26(46)18-21-8-4-3-5-9-21)31(49)44-24(10-6-16-40-32(36)37)29(47)42-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,42,47)(H,43,46)(H,44,49)(H,45,48)(H4,36,37,40)(H4,38,39,41)/p+2/t24-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | YGMAIAXBJLVVLI-OHSXHVKISA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)Cc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCc2ccc(cc2)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)Cc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)Cc2ccccc2 |
