U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C136H231N43O46S2
Molecular Weight 3268.68
Optical Activity UNSPECIFIED
Defined Stereocenters 33 / 33
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [Des-22-tyrosine-calcitonin (salmon)]

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(N)=O

InChI

InChIKey=UPBVZIJPKDICGV-ILBPWXFCSA-N
InChI=1S/C136H231N43O46S2/c1-60(2)41-79(166-131(221)102(65(11)12)173-128(218)91-58-227-226-57-72(139)109(199)168-88(54-181)126(216)165-85(47-96(142)191)123(213)163-83(45-64(9)10)121(211)170-90(56-183)127(217)176-105(68(15)186)133(223)171-91)110(200)149-50-98(193)153-73(25-18-20-36-137)112(202)160-82(44-63(7)8)120(210)169-89(55-182)125(215)158-76(30-33-94(140)189)114(204)156-78(32-35-101(196)197)115(205)162-81(43-62(5)6)119(209)164-84(46-71-49-147-59-152-71)122(212)155-74(26-19-21-37-138)113(203)161-80(42-61(3)4)118(208)157-77(31-34-95(141)190)117(207)177-107(70(17)188)135(225)179-40-24-29-93(179)129(219)159-75(27-22-38-148-136(145)146)116(206)175-104(67(14)185)132(222)167-86(48-97(143)192)124(214)174-103(66(13)184)130(220)151-51-99(194)154-87(53-180)111(201)150-52-100(195)172-106(69(16)187)134(224)178-39-23-28-92(178)108(144)198/h49,59-70,72-93,102-107,180-188H,18-48,50-58,137-139H2,1-17H3,(H2,140,189)(H2,141,190)(H2,142,191)(H2,143,192)(H2,144,198)(H,147,152)(H,149,200)(H,150,201)(H,151,220)(H,153,193)(H,154,194)(H,155,212)(H,156,204)(H,157,208)(H,158,215)(H,159,219)(H,160,202)(H,161,203)(H,162,205)(H,163,213)(H,164,209)(H,165,216)(H,166,221)(H,167,222)(H,168,199)(H,169,210)(H,170,211)(H,171,223)(H,172,195)(H,173,218)(H,174,214)(H,175,206)(H,176,217)(H,177,207)(H,196,197)(H4,145,146,148)/t66-,67-,68-,69-,70-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,102+,103+,104+,105+,106+,107+/m1/s1

HIDE SMILES / InChI

Approval Year