PRD_000808
Summary
| Name: | D-peptide inhibitor |
| Formula: | C70 H110 N19 O19 |
| Fomular weight: | 1521.738 |
| Component type: | peptide-like |
| Polymer sequences: | DTH, DSG, DTR, DTY, DAL, DSG, DLE, DGL, DLY, DLE, DLE, DAR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000261 |
| Program | Version | Name |
| ACDLabs | 12.01 | threonyl-D-asparaginyl-D-tryptophyl-D-tyrosyl-D-alanyl-D-asparaginyl-D-leucyl-D-alpha-glutamyl-D-lysyl-D-leucyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithine |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-6-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-azanyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-azanyl-2-[[(2R,3S)-2-azanyl-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCCNC(=[NH2+])\N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(O)C)CC(=O)N)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C)CC(=O)N)CC(C)C)CCC(=O)O)CCCCN)CC(C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C70H109N19O19/c1-34(2)26-47(62(100)81-45(22-23-56(94)95)60(98)80-44(16-11-12-24-71)59(97)84-49(28-36(5)6)64(102)85-48(27-35(3)4)63(101)82-46(69(107)108)17-13-25-77-70(75)76)86-66(104)52(31-54(72)92)83-58(96)37(7)79-61(99)50(29-39-18-20-41(91)21-19-39)87-65(103)51(30-40-33-78-43-15-10-9-14-42(40)43)88-67(105)53(32-55(73)93)89-68(106)57(74)38(8)90/h9-10,14-15,18-21,33-38,44-53,57,78,90-91H,11-13,16-17,22-32,71,74H2,1-8H3,(H2,72,92)(H2,73,93)(H,79,99)(H,80,98)(H,81,100)(H,82,101)(H,83,96)(H,84,97)(H,85,102)(H,86,104)(H,87,103)(H,88,105)(H,89,106)(H,94,95)(H,107,108)(H4,75,76,77)/p+1/t37-,38?,44-,45-,46+,47-,48-,49-,50-,51?,52-,53?,57?/m1/s1 |
| InChIKey | InChI | 1.03 | NICQZKVYLYSFIC-SRHABVJLSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCCN)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC(N)=O)NC(=O)C(N)C(C)O)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]([C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](Cc3ccc(cc3)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)N |
