Nh2-arg-nal-arg-cys(x1)-tyr-d-lys-pro-tyr-cys(x1)-arg-oh

Structural Information

Molecular Formula

C₆₇H₉₈N₂₀O₁₃S₂

SMILES

C=C/C=C(\C=C/CC[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC5=CC=C(C=C5)O)CCCCN)/O

InChI

InChI=1S/C67H98N20O13S2/c1-2-13-43(88)16-5-6-18-46-56(91)81-48(19-7-8-29-68)63(98)87-33-12-22-54(87)62(97)84-50(35-39-24-27-44(89)28-25-39)59(94)86-53(61(96)82-49(64(99)100)21-11-32-78-67(74)75)38-102-101-37-52(60(95)80-46)85-57(92)47(20-10-31-77-66(72)73)79-58(93)51(83-55(90)45(69)17-9-30-76-65(70)71)36-40-23-26-41-14-3-4-15-42(41)34-40/h2-5,13-16,23-28,34,45-54,88-89H,1,6-12,17-22,29-33,35-38,68-69H2,(H,79,93)(H,80,95)(H,81,91)(H,82,96)(H,83,90)(H,84,97)(H,85,92)(H,86,94)(H,99,100)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/b16-5-,43-13+/t45-,46-,47-,48+,49-,50-,51-,52-,53-,54-/m0/s1

InChIKey

OMRJODRIFGHESD-WBNPXMHCSA-N

Compound name

(2S)-2-[[(3R,6S,9R,14R,17S,20S)-3-(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-[(3Z,5E)-5-hydroxyocta-3,5,7-trienyl]-17-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Related CIDs

• CID 25080228
• CID 25080229