Rev backbone cyclic peptide 13

Structural Information

Molecular Formula

C₆₀H₁₁₃N₃₁O₁₃S

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCCNC(=O)CCCCCC(=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/C60H113N31O13S/c1-33-47(97)85-36(15-9-26-78-57(67)68)52(102)89-40(18-12-29-81-60(73)74)54(104)91(30-6-5-23-75-43(93)19-3-2-4-20-44(94)83-34(13-7-24-76-55(63)64)49(99)88-39(48(98)82-33)21-22-42(61)92)31-45(95)84-35(14-8-25-77-56(65)66)50(100)86-37(16-10-27-79-58(69)70)51(101)87-38(17-11-28-80-59(71)72)53(103)90-41(32-105)46(62)96/h33-41,105H,2-32H2,1H3,(H2,61,92)(H2,62,96)(H,75,93)(H,82,98)(H,83,94)(H,84,95)(H,85,97)(H,86,100)(H,87,101)(H,88,99)(H,89,102)(H,90,103)(H4,63,64,76)(H4,65,66,77)(H4,67,68,78)(H4,69,70,79)(H4,71,72,80)(H4,73,74,81)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

InChIKey

YKSOIIWXEUSQMQ-JBRKIFEHSA-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-3,6,9,12,15,22,28-heptaoxo-1,4,7,10,13,16,21-heptazacyclooctacos-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 49767949