
 Angiotensin II, ala(8)-

136138  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
Angiotensin II, ala(8)-

>  <PubChem CID>
5748345

>  <Formula>
C44H67N13O12

>  <Molecular Weight>
970.099000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-3.3

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(C)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C44H67N13O12/c1-6-23(4)35(41(66)54-31(18-26-20-48-21-50-26)42(67)57-16-8-10-32(57)39(64)51-24(5)43(68)69)56-38(63)30(17-25-11-13-27(58)14-12-25)53-40(65)34(22(2)3)55-37(62)29(9-7-15-49-44(46)47)52-36(61)28(45)19-33(59)60/h11-14,20-24,28-32,34-35,58H,6-10,15-19,45H2,1-5H3,(H,48,50)(H,51,64)(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,59,60)(H,68,69)(H4,46,47,49)/t23-,24-,28-,29-,30-,31-,32-,34-,35-/m0/s1

>  <InChI Key>
CUKWUWBLQQDQAC-VEQWQPCFSA-N

