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

Structural Information

Molecular Formula

C₆₆H₉₄N₂₀O₁₃S₂

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)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC6=CC=C(C=C6)O

InChI

InChI=1S/C66H94N20O13S2/c67-26-4-3-12-46-62(97)86-30-8-15-53(86)61(96)83-49(33-38-19-24-43(88)25-20-38)57(92)84-51(59(94)80-47(63(98)99)14-7-29-77-66(73)74)35-100-101-36-52(60(95)82-48(56(91)79-46)32-37-17-22-42(87)23-18-37)85-58(93)50(34-39-16-21-40-9-1-2-10-41(40)31-39)81-55(90)45(13-6-28-76-65(71)72)78-54(89)44(68)11-5-27-75-64(69)70/h1-2,9-10,16-25,31,44-53,87-88H,3-8,11-15,26-30,32-36,67-68H2,(H,78,89)(H,79,91)(H,80,94)(H,81,90)(H,82,95)(H,83,96)(H,84,92)(H,85,93)(H,98,99)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-/m0/s1

InChIKey

HEWVKHDSKONIOR-YFWIYJFLSA-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]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6,17-bis[(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 25080227