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

Structural Information

Molecular Formula

C₆₃H₉₇N₂₁O₁₂S₂

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCCCN)CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC5=CC=C(C=C5)O

InChI

InChI=1S/C63H97N21O12S2/c64-25-5-3-13-42-53(88)79-45(14-4-6-26-65)59(94)84-30-10-18-50(84)58(93)81-47(33-36-20-23-40(85)24-21-36)55(90)83-49(57(92)80-46(60(95)96)17-9-29-75-63(71)72)35-98-97-34-48(56(91)78-42)82-54(89)44(16-8-28-74-62(69)70)77-52(87)43(15-7-27-73-61(67)68)76-51(86)41(66)32-37-19-22-38-11-1-2-12-39(38)31-37/h1-2,11-12,19-24,31,41-50,85H,3-10,13-18,25-30,32-35,64-66H2,(H,76,86)(H,77,87)(H,78,91)(H,79,88)(H,80,92)(H,81,93)(H,82,89)(H,83,90)(H,95,96)(H4,67,68,73)(H4,69,70,74)(H4,71,72,75)/t41-,42-,43-,44-,45+,46-,47-,48-,49-,50-/m0/s1

InChIKey

MLDRUFKQOQAYPE-LOLXJVPWSA-N

Compound name

(2S)-2-[[(3R,6S,9R,14R,17S,20S)-3,6-bis(4-aminobutyl)-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-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 25080222