Nangibotide

Structural Information

Molecular Formula

C₅₄H₈₃N₁₅O₂₁S₂

SMILES

C[C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N

InChI

InChI=1S/C54H83N15O21S2/c1-25(2)19-29(55)47(83)65-32(9-13-38(56)71)50(86)66-33(10-14-39(57)72)51(87)67-34(12-16-43(77)78)52(88)69-36(21-44(79)80)53(89)61-26(3)46(82)59-22-40(73)62-31(11-15-42(75)76)49(85)68-35(20-27-5-7-28(70)8-6-27)48(84)60-23-41(74)63-37(24-91)54(90)64-30(45(58)81)17-18-92-4/h5-8,25-26,29-37,70,91H,9-24,55H2,1-4H3,(H2,56,71)(H2,57,72)(H2,58,81)(H,59,82)(H,60,84)(H,61,89)(H,62,73)(H,63,74)(H,64,90)(H,65,83)(H,66,86)(H,67,87)(H,68,85)(H,69,88)(H,75,76)(H,77,78)(H,79,80)/t26-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1

InChIKey

JLOOQDWHNKOITN-DAHMAOPXSA-N

Compound name

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 165360157