PRD_001145
Summary
| Name: | BIVALIRUDIN |
| Formula: | C78 H110 N18 O30 |
| Fomular weight: | 1779.811 |
| Component type: | peptide-like |
| Polymer sequences: | PRO, GLY, GLY, GLY, GLY, ASN, GLY, ASP, PHE, GLU, GLU, ILE, PRO, GLU, GLU, TYR, LEU |
| Non-polymer components: | |
| BIRD class: | Thrombin inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | prolylglycylglycylglycylglycylasparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-D-leucine |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-4-oxidanylidene-2-[2-[2-[2-[2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(O)cc1)CCC(=O)O)CCC(=O)O)CCC2)C(C)CC)CCC(=O)O)CCC(=O)O)Cc3ccccc3)CC(=O)O)CC(=O)N)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4NCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C78H110N18O30/c1-5-40(4)66(77(124)96-28-10-14-54(96)76(123)91-47(21-25-63(108)109)70(117)88-46(20-24-62(106)107)71(118)92-50(31-42-15-17-43(97)18-16-42)74(121)94-53(78(125)126)29-39(2)3)95-72(119)48(22-26-64(110)111)89-69(116)45(19-23-61(104)105)90-73(120)49(30-41-11-7-6-8-12-41)93-75(122)52(33-65(112)113)87-60(103)38-85-68(115)51(32-55(79)98)86-59(102)37-83-57(100)35-81-56(99)34-82-58(101)36-84-67(114)44-13-9-27-80-44/h6-8,11-12,15-18,39-40,44-54,66,80,97H,5,9-10,13-14,19-38H2,1-4H3,(H2,79,98)(H,81,99)(H,82,101)(H,83,100)(H,84,114)(H,85,115)(H,86,102)(H,87,103)(H,88,117)(H,89,116)(H,90,120)(H,91,123)(H,92,118)(H,93,122)(H,94,121)(H,95,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,125,126)/t40-,44?,45-,46-,47-,48-,49-,50-,51?,52-,53+,54-,66-/m0/s1 |
| InChIKey | InChI | 1.03 | LYTDVRHYNNOJDJ-ARVQSLLTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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)[C@H](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](CC(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C2CCCN2)C(=O)N3CCC[CH]3C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CC(C)C)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)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4 |
| 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)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4 |
