PRD_000379
Summary
| Name: | N-acetylated chloromethylated fibrinopeptide A |
| Formula: | C47 H75 Cl N13 O15 |
| Fomular weight: | 1097.629 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ASP, PHE, LEU, ALA, GLU, GLY, GLY, GLY, VAL, AR7, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000250 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-phenylalanyl-L-leucyl-L-alanyl-L-alpha-glutamylglycylglycylglycyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)Cc1ccccc1)CC(C)C)C)CCC(=O)O)C(C)C)CCCNC(=[NH2+])\N |
| InChI | InChI | 1.03 | InChI=1S/C47H74ClN13O15/c1-24(2)17-31(59-44(74)32(18-28-11-8-7-9-12-28)60-45(75)33(19-39(69)70)56-27(6)62)43(73)55-26(5)41(71)58-30(14-15-38(67)68)42(72)54-22-36(65)52-21-35(64)53-23-37(66)61-40(25(3)4)46(76)57-29(34(63)20-48)13-10-16-51-47(49)50/h7-9,11-12,24-26,29-34,40,63H,10,13-23H2,1-6H3,(H,52,65)(H,53,64)(H,54,72)(H,55,73)(H,56,62)(H,57,76)(H,58,71)(H,59,74)(H,60,75)(H,61,66)(H,67,68)(H,69,70)(H4,49,50,51)/p+1 |
| InChIKey | InChI | 1.03 | KMUSRAAXNCPVQY-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C |
