PRD_000480
Summary
| Name: | DECAPEPTIDE HIRUDIN ANALOGUE |
| Formula: | C68 H95 N11 O26 S |
| Fomular weight: | 1514.605 |
| Component type: | peptide-like |
| Polymer sequences: | SIN, TYR, GLU, PRO, ILE, HYP, GLU, GLU, SMF, ALC, GLN |
| Non-polymer components: | |
| BIRD class: | Anticoagulant, Antithrombotic |
| Represented as: | polymer |
| Description: | DECAPEPTIDE |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-carboxypropanoyl)-L-tyrosyl-L-alpha-glutamyl-L-prolyl-L-isoleucyl-(4S)-4-hydroxy-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-4-(sulfomethyl)-L-phenylalanyl-3-cyclohexyl-L-alanyl-L-glutamine |
| OpenEye OEToolkits | 1.7.6 | (2S)-5-azanyl-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCC(=O)N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)Cc1ccc(O)cc1)CCC(=O)O)CCC2)C(C)CC)CC(O)C3)CCC(=O)O)CCC(=O)O)Cc4ccc(cc4)CS(=O)(=O)O)CC5CCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C68H95N11O26S/c1-3-36(2)58(77-64(97)50-10-7-29-78(50)66(99)45(22-27-56(88)89)73-61(94)47(70-53(83)24-28-57(90)91)31-39-15-17-41(80)18-16-39)67(100)79-34-42(81)33-51(79)65(98)72-44(21-26-55(86)87)59(92)71-43(20-25-54(84)85)60(93)75-49(32-38-11-13-40(14-12-38)35-106(103,104)105)63(96)76-48(30-37-8-5-4-6-9-37)62(95)74-46(68(101)102)19-23-52(69)82/h11-18,36-37,42-51,58,80-81H,3-10,19-35H2,1-2H3,(H2,69,82)(H,70,83)(H,71,92)(H,72,98)(H,73,94)(H,74,95)(H,75,93)(H,76,96)(H,77,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,101,102)(H,103,104,105)/t36-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51+,58+/m1/s1 |
| InChIKey | InChI | 1.03 | AMJRAFBJUWJWGF-HRJJQZFISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(O)=O)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc4ccc(C[S](O)(=O)=O)cc4)C(=O)N[C@@H](CC5CCCCC5)C(=O)N[C@@H](CCC(N)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH]1CCCN1C(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)CCC(O)=O)C(=O)N3C[CH](O)C[CH]3C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc4ccc(C[S](O)(=O)=O)cc4)C(=O)N[CH](CC5CCCCC5)C(=O)N[CH](CCC(N)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)CS(=O)(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCC(=O)N)C(=O)O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N1CC(CC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)CS(=O)(=O)O)C(=O)NC(CC3CCCCC3)C(=O)NC(CCC(=O)N)C(=O)O)O)NC(=O)C4CCCN4C(=O)C(CCC(=O)O)NC(=O)C(Cc5ccc(cc5)O)NC(=O)CCC(=O)O |
