Name: Maraciclatide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214320476
Cas No:489427-17-0
常用名:Maraciclatide
别名:NC-100692, NC100692, NC 100692
IUPAC:2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-({2-[2-(2-{2-[2-(carbamoylmethoxy)acetamido]ethoxy}ethoxy)ethoxy]ethyl}carbamoyl)-4-(4-{4-[(5-{[3-(hydroxyimino)-2-methylbutan-2-yl]amino}-3-(2-{[3-(hydroxyimino)-2-methylbutan-2-yl]amino}ethyl)pentyl)carbamoyl]butanamido}butyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octaazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
IUPAC:2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-(3-carbamimidamidopropyl)-10-({2-[2-(2-{2-[2-(carbamoylmethoxy)acetamido]ethoxy}ethoxy)ethoxy]ethyl}carbamoyl)-4-(4-{4-[(5-{[3-(hydroxyimino)-2-methylbutan-2-yl]amino}-3-(2-{[3-(hydroxyimino)-2-methylbutan-2-yl]amino}ethyl)pentyl)carbamoyl]butanamido}butyl)-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octaazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
InChI key:OTOMOKKNHNZSBB-CQSZQERZSA-N

分子式:C72H120N20O21S3
分子量:1698.05
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)C(C)=NO)CCNC(C)(C)C(C)=NO)C(=O)N2)C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O |w:80.82,90.92|
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC(=O)N[C@@H](CCCCNC(=O)CCCC(=O)NCCC(CCNC(C)(C)C(C)=NO)CCNC(C)(C)C(C)=NO)C(=O)N2)C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O |w:80.82,90.92|

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