Binder Information
| Binder General Information | Top | |||
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| Binder ID |
BR79GT
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| Binder Name |
3-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S,35S,38S,41S)-15-Amino-9-(3-amino-3-oxopropyl)-12-benzyl-23,32-bis[(2S)-butan-2-yl]-29,35-bis(2-carboxyethyl)-38-(carboxymethyl)-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-3,26-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31,34,37,40-dodecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36,39-dodecazabicyclo[39.3.0]tetratetracontan-6-yl]propanoic acid
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| Synonyms |
CHEMBL4090414; BDBM50257261
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| Binder Type |
Small molecular drug
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| Structure |
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Download2D MOL
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| Formula |
C80H113N17O25S2
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| Canonical SMILES |
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)CCC(=O)O)CC(=O)O)CC3=CC=C(C=C3)O)CCC(=O)O)CCC(=O)N)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCCN)C(=O)N)[C@@H](C)CC)CC5=CC=C(C=C5)O)CCC(=O)O
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| InChI |
1S/C80H113N17O25S2/c1-5-41(3)65-78(120)89-52(27-31-62(103)104)70(112)91-55(36-44-17-21-46(98)22-18-44)75(117)96-66(42(4)6-2)79(121)94-58(76(118)85-49(67(84)109)15-10-11-33-81)40-124-123-39-48(82)68(110)90-54(35-43-13-8-7-9-14-43)73(115)87-50(25-29-60(83)100)69(111)86-51(26-30-61(101)102)71(113)93-57(37-45-19-23-47(99)24-20-45)80(122)97-34-12-16-59(97)77(119)92-56(38-64(107)108)74(116)88-53(72(114)95-65)28-32-63(105)106/h7-9,13-14,17-24,41-42,48-59,65-66,98-99H,5-6,10-12,15-16,25-40,81-82H2,1-4H3,(H2,83,100)(H2,84,109)(H,85,118)(H,86,111)(H,87,115)(H,88,116)(H,89,120)(H,90,110)(H,91,112)(H,92,119)(H,93,113)(H,94,121)(H,95,114)(H,96,117)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/t41-,42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,66-/m0/s1
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| InChIKey |
XJXNXHVIDQRSTI-HBPWAIOESA-N
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| PubChem Compound ID | ||||
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