
 PYY13-36, rat

419424  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
PYY13-36, rat

>  <PubChem CID>
91898910

>  <Formula>
C134H207N41O36S

>  <Molecular Weight>
3000.441000

>  <IUPAC Name>


>  <XlogP>
-8.7

>  <Hydrogen Bond Donors>
44

>  <Hydrogen Bond Acceptors>
43

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C6CCCN6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN6

>  <InChI Std. ID>
InChI=1S/C134H207N41O36S/c1-14-67(7)104(128(209)171-97(60-101(136)183)123(204)165-92(54-66(5)6)125(206)174-105(68(8)15-2)129(210)175-106(72(12)177)130(211)162-86(25-20-51-151-134(144)145)113(194)160-87(42-44-100(135)182)117(198)158-84(23-18-49-149-132(140)141)114(195)163-90(107(137)188)55-73-26-34-78(178)35-27-73)173-126(207)95(58-76-32-40-81(181)41-33-76)168-122(203)96(59-77-62-146-64-152-77)169-116(197)85(24-19-50-150-133(142)143)159-119(200)91(53-65(3)4)164-110(191)71(11)155-127(208)99(63-176)172-121(202)94(57-75-30-38-80(180)39-31-75)167-120(201)93(56-74-28-36-79(179)37-29-74)166-115(196)83(22-17-48-148-131(138)139)156-108(189)70(10)154-112(193)89(46-52-212-13)161-124(205)98(61-103(186)187)170-118(199)88(43-45-102(184)185)157-109(190)69(9)153-111(192)82-21-16-47-147-82/h26-41,62,64-72,82-99,104-106,147,176-181H,14-25,42-61,63H2,1-13H3,(H2,135,182)(H2,136,183)(H2,137,188)(H,146,152)(H,153,192)(H,154,193)(H,155,208)(H,156,189)(H,157,190)(H,158,198)(H,159,200)(H,160,194)(H,161,205)(H,162,211)(H,163,195)(H,164,191)(H,165,204)(H,166,196)(H,167,201)(H,168,203)(H,169,197)(H,170,199)(H,171,209)(H,172,202)(H,173,207)(H,174,206)(H,175,210)(H,184,185)(H,186,187)(H4,138,139,148)(H4,140,141,149)(H4,142,143,150)(H4,144,145,151)/t67-,68-,69-,70-,71-,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-/m0/s1

>  <InChI Key>
WPVRWBQWAYQJSX-YGPTWXQHSA-N

