PRD_001148
BIVALIRUDIN C-terminus fragment
| Created: | 2013-08-19 |
| Last modified: | 2013-09-04 |
PRD_001148 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 3VXE.
Find Related PDB Entries |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 61 |
| Chiral Atom Count | 3 |
| Bond Count | 62 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | BIVALIRUDIN C-terminus fragment |
| Systematic Name (OpenEye OEToolkits) | [azanyl-[[(4S)-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium |
| Formula | C20 H31 N6 O4 |
| Molecular Weight | 419.498 |
| Type | PEPTIDE-LIKE |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)N |
| Canonical SMILES | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/p+1/t14-,15+,16+/m1/s1 |
| InChIKey | InChI | 1.03 | NTUPOKHATNSWCY-PMPSAXMXSA-O |
