PRD_002491
Summary
| Name: | Sa-D2 |
| Formula: | C88 H122 N19 O23 S2 |
| Fomular weight: | 1878.154 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, DTY, ARG, TYR, GLU, YNM, TYR, LYS, YNM, GLU, CYS, PRO, LYS, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(3S,6R,9S,12S,15S,18R,21S,24R,27R,30S)-27-(3-{[amino(iminio)methyl]amino}propyl)-12-(4-azaniumylbutyl)-6,21-bis(2-carboxyethyl)-9,15,18,24,30-pentakis[(4-hydroxyphenyl)methyl]-10,19-dimethyl-5,8,11,14,17,20,23,26,29,32-decaoxo-1-thia-4,7,10,13,16,19,22,25,28,31-decaazacyclotritriacontane-3-carbonyl}-L-prolyl-6-azaniumyl-L-norleucyl-L-cysteinamide |
| OpenEye OEToolkits | 2.0.7 | [[3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{S},23~{S},26~{S},29~{S},32~{R})-32-[(2~{S})-2-[[(2~{S})-6-azaniumyl-1-[[(2~{R})-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonyl-23-(4-azaniumylbutyl)-14,29-bis(3-hydroxy-3-oxopropyl)-5,11,17,20,26-pentakis[(4-hydroxyphenyl)methyl]-16,25-dimethyl-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(CCCNC(N)=[NH2+])C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCC(O)=O)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCC[NH3+])C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(CCC(O)=O)C(=O)NC(CSCC(=O)NC1Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C88H119N19O23S2/c1-105-70(44-52-19-29-57(111)30-20-52)83(126)98-61(33-35-73(114)115)78(121)104-68(87(130)107-40-8-12-69(107)82(125)97-59(9-3-5-37-89)77(120)103-67(46-131)75(91)118)47-132-48-72(113)95-64(41-49-13-23-54(108)24-14-49)79(122)96-60(11-7-39-94-88(92)93)76(119)101-65(42-50-15-25-55(109)26-16-50)80(123)100-63(34-36-74(116)117)86(129)106(2)71(45-53-21-31-58(112)32-22-53)84(127)102-66(43-51-17-27-56(110)28-18-51)81(124)99-62(85(105)128)10-4-6-38-90/h13-32,59-71,108-112,131H,3-12,33-48,89-90H2,1-2H3,(H2,91,118)(H,95,113)(H,96,122)(H,97,125)(H,98,126)(H,99,124)(H,100,123)(H,101,119)(H,102,127)(H,103,120)(H,104,121)(H,114,115)(H,116,117)(H4,92,93,94)/p+3/t59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-/m0/s1 |
| InChIKey | InChI | 1.06 | DYIKBZVFCFZCBH-CDKMXNJVSA-Q |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CSCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CCCC[NH3+])C1=O)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(N)=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CSCC(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N(C)[CH](Cc5ccc(O)cc5)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N[CH](CCCC[NH3+])C1=O)C(=O)N7CCC[CH]7C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CS)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CCCC[NH3+])Cc2ccc(cc2)O)Cc3ccc(cc3)O)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)N)CCC(=O)O)Cc7ccc(cc7)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C1=O)CCCC[NH3+])Cc2ccc(cc2)O)Cc3ccc(cc3)O)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)C(=O)N6CCCC6C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)N)CCC(=O)O)Cc7ccc(cc7)O |
