Rev backbone cyclic peptide 9

Structural Information

Molecular Formula

C₅₈H₁₀₉N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCCNC(=O)CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCCN=C(N)N)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N)CCCN=C(N)N)CCCN=C(N)N

InChI

InChI=1S/C58H109N31O13S/c1-31-45(95)83-34(13-7-24-76-55(65)66)50(100)87-38(16-10-27-79-58(71)72)52(102)89(28-3-2-21-73-41(91)17-4-18-42(92)81-32(11-5-22-74-53(61)62)47(97)86-37(46(96)80-31)19-20-40(59)90)29-43(93)82-33(12-6-23-75-54(63)64)48(98)84-35(14-8-25-77-56(67)68)49(99)85-36(15-9-26-78-57(69)70)51(101)88-39(30-103)44(60)94/h31-39,103H,2-30H2,1H3,(H2,59,90)(H2,60,94)(H,73,91)(H,80,96)(H,81,92)(H,82,93)(H,83,95)(H,84,98)(H,85,99)(H,86,97)(H,87,100)(H,88,101)(H4,61,62,74)(H4,63,64,75)(H4,65,66,76)(H4,67,68,77)(H4,69,70,78)(H4,71,72,79)/t31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

InChIKey

JGQZOPVJGVKSAT-FECDPLHUSA-N

Compound name

(2S)-2-[[2-[(2S,5S,8S,11S,14S)-5-(3-amino-3-oxopropyl)-2,11,14-tris[3-(diaminomethylideneamino)propyl]-8-methyl-3,6,9,12,15,22,26-heptaoxo-1,4,7,10,13,16,21-heptazacyclohexacos-16-yl]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide

Related CIDs

• CID 49767945