Chem
J-GLOBAL ID：200907073001747069   Nikkaji number：J472.245K

Atosiban

アトシバン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C43H67N11O12S2
Molecular formula furigana： C43-H67-N11-O12-S2
Molecular weight： 994.190
InChI： InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28?,29-,30?,31-,35?,36-/m0/s1
InChI key： VWXRQYYUEIYXCZ-ZJBFWUDNSA-N
SMILES： CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)C(NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)cc1
Systematic name  (7)：
  • N-[3-メルカプト(1)プロパノイル]-O-エチル-D-Tyr-L-Ile-L-Thr-L-Asn-L-Cys(1)-L-Pro-L-Orn-Gly-NH2
  • 3-メルカプト(1)プロパノイル-O-エチル-D-Tyr-L-Ile-L-Thr-L-Asn-L-Cys(1)-L-Pro-L-Orn-Gly-NH2
  • 3-メルカプト(1)プロピオニル-O-エチル-D-Tyr-L-Ile-L-Thr-L-Asn-L-Cys(1)-L-Pro-L-Orn-Gly-NH2
  • 2-デアミノ-L-Cys(1)-O-エチル-D-Tyr-L-Ile-L-Thr-L-Asp(NH2)-L-Cys(1)-L-Pro-L-Orn-Gly-NH2
  • 2-デアミノ-L-Cys(1)-O-エチル-D-Tyr-L-Ile-L-Thr-L-Asn-L-Cys(1)-L-Pro-L-Orn-Gly-NH2
Show all
Other name (14)：
  • アントシンII
  • Antocin II
  • アトシバン
  • RWJ-22164
  • Atosiban
Show all
CAS registry number： 90779-69-4
KEGG DRUG： D03008
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