
 Neurokinin beta

163165  0  0  0  0  0  0  0  0999 V2000
    5.8481    0.1537   -1.8001 C   0  0  0  0  0
    7.1091   -0.6293   -1.4158 C   0  0  0  0  0
    8.3006   -0.0213   -2.1495 C   0  0  0  0  0
    7.2606   -0.6285    0.1253 C   0  0  0  0  0
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    8.1935   -2.9684    0.3529 C   0  0  0  0  0
    7.2937   -3.6630    0.8254 O   0  0  0  0  0
    8.9941   -3.4155   -0.6787 N   0  0  0  0  0
    8.8916   -4.8050   -1.1265 C   0  0  0  0  0
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    9.2621   -4.6541   -5.2779 S   0  0  0  0  0
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   12.9030   20.6371   -2.3059 C   0  0  0  0  0
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    7.4189    5.5907    2.2087 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Neurokinin beta

>  <PubChem CID>
55583

>  <Formula>
C55H79N13O14S2

>  <Molecular Weight>
1210.434000

>  <IUPAC Name>
3-amino-4-[[1-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)

>  <InChI Key>
NHXYSAFTNPANFK-UHFFFAOYSA-N

