ATOSIBAN ,90779-69-4 _Chemical Cloud Database

ATOSIBAN

Basic Information
Product Name：	ATOSIBAN
CAS：	90779-69-4
English Synonyms：	3-MERCAPTOPROPIONYL-D-TYR(ET)-ILE-THR-ASN-CYS-PRO-ORN-GLY-NH2 (DISULFIDE BOND) ; 1-(3-MERCAPTOPROPANOIC ACID)-2-(O-ETHYL-D-TYROSINE)-4-L-THREONINE-8-L-ORNITHINEOXYTOCIN ; DE-TVT ; MPR-D-TYR(OET)-ILE-THR-ASN-CYS-PRO-ORN-GLY-NH2 ; 1-DEAMINO-2-D-TYR-(O-ETHYL)-4-THR-8-ORNOXYTOCIN ; (DEAMINO-CYS1,D-TYR(ET)2,THR4,ORN8)-OXYTOCIN ; ATOSIBAN ACETATE ; CAP 476 ; D(TVT) ; ATOSIBANUM ; ATOSIBAN ; ANTOCIN ; TRACTOCILE ; ATOSIBAN ACETATE(TRACTOCILE)/ ; HUMAN ATOSIBAN
MDL Number.：	MFCD00672436
H bond acceptor：	23
H bond donor：	11
Smile：	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)Cc2ccc(cc2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O
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
InChiKey：	InChIKey=VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Property
Safety information
WGK Germany：	3

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