PRD_002515
Summary
| Name: | all-D Helicon Polypeptide FP40918 |
| Formula: | C84 H115 N22 O26 S2 |
| Fomular weight: | 1913.074 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, DPR, DTR, DTR, DGL, DCY, DLE, DSN, DGN, DAL, DAS, DAS, DCY, DAS, DPN, DAR, NH2 |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-acetyl-D-prolyl-D-tryptophyl-D-tryptophyl-D-alpha-glutamyl-D-cysteinyl-D-leucyl-D-seryl-D-glutaminyl-D-alanyl-D-alpha-aspartyl-D-alpha-aspartyl-D-cysteinyl-D-alpha-aspartyl-D-phenylalanyl-N~5~-[amino(iminio)methyl]ornithinamide |
| OpenEye OEToolkits | 2.0.7 | [azanyl-[[(4~{R})-5-azanyl-4-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-5-azanyl-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-1-ethanoylpyrrolidin-2-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C(Cc1c[NH]c2ccccc21)NC(=O)C1CCCN1C(=O)C)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C84H114N22O26S2/c1-40(2)28-53(97-81(130)61(38-133)104-72(121)52(23-25-65(110)111)94-75(124)55(30-44-35-90-48-18-10-8-16-46(44)48)99-76(125)56(31-45-36-91-49-19-11-9-17-47(45)49)102-83(132)63-21-13-27-106(63)42(4)108)73(122)103-60(37-107)80(129)95-51(22-24-64(85)109)71(120)92-41(3)70(119)96-57(32-66(112)113)77(126)100-59(34-68(116)117)79(128)105-62(39-134)82(131)101-58(33-67(114)115)78(127)98-54(29-43-14-6-5-7-15-43)74(123)93-50(69(86)118)20-12-26-89-84(87)88/h5-11,14-19,35-36,40-41,50-63,90-91,107,133-134H,12-13,20-34,37-39H2,1-4H3,(H2,85,109)(H2,86,118)(H,92,120)(H,93,123)(H,94,124)(H,95,129)(H,96,119)(H,97,130)(H,98,127)(H,99,125)(H,100,126)(H,101,131)(H,102,132)(H,103,122)(H,104,121)(H,105,128)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H4,87,88,89)/p+1/t41-,50?,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1 |
| InChIKey | InChI | 1.06 | SYLINXGQLQIDMW-NKRGKKEUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]5CCCN5C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CS)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](Cc6ccccc6)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](CS)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH]5CCCN5C(C)=O)C(=O)N[CH](CO)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CC(O)=O)C(=O)N[CH](CS)C(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc6ccccc6)C(=O)NC(CCCNC(N)=[NH2+])C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CS)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](Cc4c[nH]c5c4cccc5)NC(=O)[C@H]6CCCN6C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N)NC(=O)C(CS)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C6CCCN6C(=O)C |
