PRD_000307
Summary
| Name: | N-acetyl-6-ammonio-L-norleucyl-L-glutaminyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-leucinamide |
| Formula: | C26 H52 Cl N9 O6 |
| Fomular weight: | 622.201 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, LYS, GLN, LEU, AR7, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000177 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-6-ammonio-L-norleucyl-L-glutaminyl-N-[(2S,3R)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-azaniumyl-hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(CCCNC(=[NH2+])/N)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCC[NH3+])CCC(=O)N)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H50ClN9O6/c1-15(2)13-20(25(42)34-17(21(38)14-27)8-6-12-32-26(30)31)36-24(41)19(9-10-22(29)39)35-23(40)18(33-16(3)37)7-4-5-11-28/h15,17-21,38H,4-14,28H2,1-3H3,(H2,29,39)(H,33,37)(H,34,42)(H,35,40)(H,36,41)(H4,30,31,32)/p+2/t17-,18?,19?,20?,21?/m1/s1 |
| InChIKey | InChI | 1.03 | LTZUUKWTOKOZAV-QPCUUSJWSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CCCC[NH3+])NC(C)=O)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCC[NH3+])NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCC[NH3+])NC(=O)C |
