PRD_002182
Summary
| Name: | [amino({3-[(3R,6R,9S,12R,15S,21R,24R,27S,30R,33S,36R,39S)-39-amino-36-(4-ammoniobutyl)-12,33-bis(2-carboxyethyl)-30-(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(hydroxymethyl)-27-methyl-9,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclodotetracontan-15-yl]propyl}amino)methylidene]ammonium |
| Formula: | C63 H106 N18 O21 |
| Fomular weight: | 1451.624 |
| Component type: | peptide-like |
| Polymer sequences: | SER, ORN, LYS, GLU, TYR, ALA, LEU, SER, GLY, ARG, GLU, LEU, THR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | [amino({3-[(3R,6R,9S,12R,15S,21R,24R,27S,30R,33S,36R,39S)-39-amino-36-(4-ammoniobutyl)-12,33-bis(2-carboxyethyl)-30-(4-hydroxybenzyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(hydroxymethyl)-27-methyl-9,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclodotetracontan-15-yl]propyl}amino)methylidene]ammonium |
| OpenEye OEToolkits | 1.9.2 | [[3-[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,39S)-36-(4-azaniumylbutyl)-39-azanyl-3,21-bis(hydroxymethyl)-12,33-bis(3-hydroxy-3-oxopropyl)-30-[(4-hydroxyphenyl)methyl]-27-methyl-9,24-bis(2-methylpropyl)-6-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecakis(oxidanylidene)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclodotetracont-15-yl]propylamino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(C(=O)NCCCC(N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)C(O)C)CC(C)C)CCC(=O)O)CCCN/C(N)=[NH2+])CO)CC(C)C)C)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])CO |
| InChI | InChI | 1.06 | InChI=1S/C63H104N18O21/c1-31(2)25-42-60(100)79-46(30-83)54(94)70-28-47(86)72-38(13-10-24-69-63(66)67)55(95)74-40(18-20-48(87)88)57(97)77-43(26-32(3)4)61(101)81-50(34(6)84)62(102)80-45(29-82)53(93)68-23-9-11-37(65)52(92)73-39(12-7-8-22-64)56(96)75-41(19-21-49(89)90)58(98)78-44(27-35-14-16-36(85)17-15-35)59(99)71-33(5)51(91)76-42/h14-17,31-34,37-46,50,82-85H,7-13,18-30,64-65H2,1-6H3,(H,68,93)(H,70,94)(H,71,99)(H,72,86)(H,73,92)(H,74,95)(H,75,96)(H,76,91)(H,77,97)(H,78,98)(H,79,100)(H,80,102)(H,81,101)(H,87,88)(H,89,90)(H4,66,67,69)/p+2/t33-,34+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-/m0/s1 |
| InChIKey | InChI | 1.06 | MVYYPBDINJQYNN-LEJCXFRXSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CO)NC1=O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](N)CCCNC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[CH](CO)NC1=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)[C@@H](C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)Cc2ccc(cc2)O)CCC(=O)O)CCCC[NH3+])N)CO)C(C)O)CC(C)C)CCC(=O)O)CCCNC(=[NH2+])N)CO)CC(C)C |
