Binder Information
| Binder General Information | Top | |||
|---|---|---|---|---|
| Binder ID |
BKN94D
|
|||
| Binder Name |
[[(3S)-4-[[3-[2-[[1-[(5S)-5-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]-6-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-6-oxohexyl]triazol-4-yl]methylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
|
|||
| Synonyms |
CHEMBL3098705; BDBM50445038
Click to Show/Hide
|
|||
| Binder Type |
Small molecular drug
|
|||
| Structure |
 |
Download2D MOL
|
||
| Formula |
C78H136N31O31P3S
|
|||
| Canonical SMILES |
C[C@H]([C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN1C=C(N=N1)CSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)C(=O)N[C@@H](C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)C)O
|
|||
| InChI |
1S/C78H136N31O31P3S/c1-41(96-44(4)112)65(119)100-49(19-13-25-89-76(83)84)68(122)101-48(17-8-11-24-80)69(123)103-51(35-110)70(124)104-57(43(3)111)72(126)92-32-55(114)91-33-56(115)98-47(66(120)97-42(2)74(128)108-30-15-21-52(108)71(125)102-50(20-14-26-90-77(85)86)67(121)99-46(63(82)118)16-7-10-23-79)18-9-12-29-107-34-45(105-106-107)37-144-31-28-87-54(113)22-27-88-73(127)61(117)78(5,6)38-137-143(134,135)140-142(132,133)136-36-53-60(139-141(129,130)131)59(116)75(138-53)109-40-95-58-62(81)93-39-94-64(58)109/h34,39-43,46-53,57,59-61,75,110-111,116-117H,7-33,35-38,79-80H2,1-6H3,(H2,82,118)(H,87,113)(H,88,127)(H,91,114)(H,92,126)(H,96,112)(H,97,120)(H,98,115)(H,99,121)(H,100,119)(H,101,122)(H,102,125)(H,103,123)(H,104,124)(H,132,133)(H,134,135)(H2,81,93,94)(H4,83,84,89)(H4,85,86,90)(H2,129,130,131)/t41-,42-,43+,46-,47-,48-,49-,50-,51-,52-,53+,57-,59+,60+,61+,75+/m0/s1
|
|||
| InChIKey |
FUFLPDYFVBCRHT-VSTLQYSKSA-N
|
|||
| PubChem Compound ID | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.