PRD_000481
概要
| 名称: | N-terminal Asp des-amino Hirudin-3A' |
| 組成式: | C64 H89 N11 O24 |
| 化学式量: | 1396.451 |
| 分子種別: | peptide-like |
| ポリマー配列: | SIN, PHE, GLU, GLU, ILE, PRO, GLU, GLU, TYR, LEU, GLN |
| 非ポリマー要素: | |
| BIRDクラス: | Anticoagulant, Antithrombotic |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(3-carboxypropanoyl)-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-alpha-glutamyl-alpha-glutamyltyrosylleucylglutamine |
| OpenEye OEToolkits | 1.7.6 | (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-5-oxidanyl-5-oxidanylidene-2-[[(2S)-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]-3-phenyl-propanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(=O)O)Cc1ccccc1)CCC(=O)O)CCC(=O)O)C(C)CC)CCC2)CCC(=O)O)CCC(=O)O)Cc3ccc(O)cc3)CC(C)C)CCC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C64H89N11O24/c1-5-34(4)54(74-58(92)41(21-27-52(85)86)68-55(89)38(18-24-49(79)80)69-60(94)44(31-35-10-7-6-8-11-35)66-48(78)23-28-53(87)88)63(97)75-29-9-12-46(75)62(96)70-40(20-26-51(83)84)56(90)67-39(19-25-50(81)82)57(91)73-45(32-36-13-15-37(76)16-14-36)61(95)72-43(30-33(2)3)59(93)71-42(64(98)99)17-22-47(65)77/h6-8,10-11,13-16,33-34,38-46,54,76H,5,9,12,17-32H2,1-4H3,(H2,65,77)(H,66,78)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,95)(H,73,91)(H,74,92)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,98,99)/t34-,38-,39?,40?,41-,42?,43?,44-,45?,46-,54-/m0/s1 |
| InChIKey | InChI | 1.03 | NNAYJVYPDGGDQF-NAVBNVFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N2CCC[C@H]2C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)CCC(O)=O)C(=O)N2CCC[CH]2C(=O)NC(CCC(O)=O)C(=O)NC(CCC(O)=O)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N1CCC[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)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)CCC(=O)O |
