PRD_002519
Summary
| Name: | MCR-PHE-VAL-PRO-THR-THR-BIF-MAA-BIF-MAA-GLU-ALA-PRO-ALA-NEH inhibitor |
| Formula: | C85 H110 N14 O18 S |
| Fomular weight: | 1647.931 |
| Component type: | peptide-like |
| Polymer sequences: | MCR, PHE, VAL, PRO, THR, THR, BIF, MAA, BIF, MAA, GLU, ALA, PRO, ALA, NEH |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(4R,6R,9S,12R,15R,18R,21R,24R,27R,29aR,33R,35S,38S,44S,46aS)-38-benzyl-15,21-bis[([1,1'-biphenyl]-4-yl)methyl]-44-(ethylcarbamoyl)-24,27-bis[(1R)-1-hydroxyethyl]-6,12,13,18,19-pentamethyl-5,8,11,14,17,20,23,26,29,34,37,40,46-tridecaoxo-35-(propan-2-yl)tetratetracontahydro-5H-dipyrrolo[2,1-f:2',1'-g_1_][1,4,7,10,13,16,19,22,25,28,31,34,37,40]thiatridecaazacyclodotetracontin-9-yl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(3~{S},6~{S},12~{R},15~{S},21~{S},24~{S},27~{S},30~{S},33~{S},36~{S},39~{S},42~{S},45~{S})-12-(ethylcarbamoyl)-21,27,28,33,34-pentamethyl-39,42-bis[(1~{R})-1-oxidanylethyl]-2,5,8,14,20,23,26,29,32,35,38,41,44-tridecakis(oxidanylidene)-6-(phenylmethyl)-30,36-bis[(4-phenylphenyl)methyl]-3-propan-2-yl-10-thia-1,4,7,13,19,22,25,28,31,34,37,40,43-tridecazatricyclo[43.3.0.0^{15,19}]octatetracontan-24-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N2CCCC2C(=O)NC(CSCC(=O)NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(O)C)C(=O)NC(C(O)C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(cc2)c2ccccc2)C(=O)N(C)C(C)C(=O)NC(CCC(O)=O)C(=O)NC1C)C(=O)NCC |
| InChI | InChI | 1.06 | InChI=1S/C85H110N14O18S/c1-11-86-75(107)65-46-118-47-68(102)88-62(43-54-23-15-12-16-24-54)77(109)93-70(48(2)3)85(117)99-42-22-30-67(99)79(111)94-72(53(8)101)81(113)95-71(52(7)100)80(112)91-64(45-56-33-37-60(38-34-56)58-27-19-14-20-28-58)84(116)97(10)51(6)74(106)90-63(44-55-31-35-59(36-32-55)57-25-17-13-18-26-57)83(115)96(9)50(5)73(105)89-61(39-40-69(103)104)76(108)87-49(4)82(114)98-41-21-29-66(98)78(110)92-65/h12-20,23-28,31-38,48-53,61-67,70-72,100-101H,11,21-22,29-30,39-47H2,1-10H3,(H,86,107)(H,87,108)(H,88,102)(H,89,105)(H,90,106)(H,91,112)(H,92,110)(H,93,109)(H,94,111)(H,95,113)(H,103,104)/t49-,50-,51-,52+,53+,61-,62-,63-,64-,65-,66-,67-,70-,71-,72-/m0/s1 |
| InChIKey | InChI | 1.06 | KKTRCZWTWYYSCY-YMQACAQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N8CCC[C@H]8C(=O)N1 |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1CSCC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](C(C)C)C(=O)N3CCC[CH]3C(=O)N[CH]([CH](C)O)C(=O)N[CH]([CH](C)O)C(=O)N[CH](Cc4ccc(cc4)c5ccccc5)C(=O)N(C)[CH](C)C(=O)N[CH](Cc6ccc(cc6)c7ccccc7)C(=O)N(C)[CH](C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](C)C(=O)N8CCC[CH]8C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)[C@@H]1CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=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)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)[C@@H](C)O)[C@@H](C)O)C(C)C)Cc8ccccc8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)C1CSCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C)CCC(=O)O)C)C)Cc4ccc(cc4)c5ccccc5)C)C)Cc6ccc(cc6)c7ccccc7)C(C)O)C(C)O)C(C)C)Cc8ccccc8 |
