CCR
Summary
| Name: | [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE |
| Synonyms: | CRC200 (CHIRON-BEHRING) |
| Formula: | C29 H39 N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 601.714 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine |
| OpenEye OEToolkits | 1.7.0 | (3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 |
| SMILES | CACTVS | 3.370 | COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC |
| InChI | InChI | 1.03 | InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | ZOXOKTJHZSUHRJ-XZOQPEGZSA-N |
