Name: Conopressin S acetate(111317-90-9 free base)
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HIT ID:HIT212653956
Cas No:
常用名:Conopressin S acetate(111317-90-9 free base)
常用名:Conopressin S acetate(111317-90-9 free base)
别名:Con-S acetate
IUPAC:(2S)-2-{[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-13,16-bis[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-{3-[(diaminomethylidene)amino]propyl}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide; acetic acid
IUPAC:(2S)-2-{[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-13,16-bis[(2S)-butan-2-yl]-7-(carbamoylmethyl)-10-{3-[(diaminomethylidene)amino]propyl}-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide; acetic acid
InChI key:NLTXBEHWHXKONF-CVKIZDECSA-N

分子式:C43H77N17O12S2
分子量:1088.32
氢键供体数 (HBD):14
氢键受体数 (HBA):17
LogP:-7.379994
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#6]-[#6@H](-[#6])-[#6]-1-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O)-[#6@@H](-[#6])-[#6]-[#6]
SMILES:[#6]-[#6](-[#8])=O.[#6]-[#6]-[#6@H](-[#6])-[#6]-1-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O)-[#6@@H](-[#6])-[#6]-[#6]

Conopressin S acetate(111317-90-9 free base) (Con-S acetate) 是从 Conus striatus 中分离出来的天然产物，与加压素 V1b 受体 (AVPR1B) 具有高亲和力，Ki 为 8.3 nM。

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