PRD_002362
Summary
| Name: | GsIN-1 peptide |
| Formula: | C79 H106 N16 O21 S |
| Fomular weight: | 1647.847 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, DTY, PHE, GLU, SER, VAL, TYR, ALA, ILE, TRP, GLY, THR, LEU, CYS, GLY, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{S},23~{S},26~{S},29~{S},35~{S},38~{S},41~{R})-41-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]-26-[(2~{S})-butan-2-yl]-14-(hydroxymethyl)-5,20-bis[(4-hydroxyphenyl)methyl]-29-(1~{H}-indol-3-ylmethyl)-23-methyl-38-(2-methylpropyl)-35-[(1~{R})-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecakis(oxidanylidene)-8-(phenylmethyl)-17-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-11-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C79H106N16O21S/c1-9-42(6)66-78(115)90-58(33-48-34-81-52-18-14-13-17-51(48)52)69(106)83-36-62(101)93-67(44(8)97)79(116)88-54(29-40(2)3)73(110)92-60(70(107)82-35-61(80)100)38-117-39-63(102)85-55(31-46-19-23-49(98)24-20-46)74(111)87-57(30-45-15-11-10-12-16-45)75(112)86-53(27-28-64(103)104)71(108)91-59(37-96)76(113)94-65(41(4)5)77(114)89-56(32-47-21-25-50(99)26-22-47)72(109)84-43(7)68(105)95-66/h10-26,34,40-44,53-60,65-67,81,96-99H,9,27-33,35-39H2,1-8H3,(H2,80,100)(H,82,107)(H,83,106)(H,84,109)(H,85,102)(H,86,112)(H,87,111)(H,88,116)(H,89,114)(H,90,115)(H,91,108)(H,92,110)(H,93,101)(H,94,113)(H,95,105)(H,103,104)/t42-,43-,44+,53-,54-,55+,56-,57-,58-,59-,60-,65-,66-,67-/m0/s1 |
| InChIKey | InChI | 1.06 | WXUTUOPKJKDCBA-BXHKVFOZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O)[C@@H](C)O)C(=O)NCC(N)=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](C)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)CNC(=O)[CH](Cc5c[nH]c6ccccc56)NC1=O)[CH](C)O)C(=O)NCC(N)=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[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](C(=O)N1)C)Cc2ccc(cc2)O)C(C)C)CO)CCC(=O)O)Cc3ccccc3)Cc4ccc(cc4)O)C(=O)NCC(=O)N)CC(C)C)[C@@H](C)O)Cc5c[nH]c6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)Cc2ccc(cc2)O)C(C)C)CO)CCC(=O)O)Cc3ccccc3)Cc4ccc(cc4)O)C(=O)NCC(=O)N)CC(C)C)C(C)O)Cc5c[nH]c6c5cccc6 |
