Cdr1.ame(23-28)

Structural Information

Molecular Formula

C₆₄H₇₈N₁₄O₁₄S₂

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N1)CO)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CC4=CNC5=CC=CC=C54)CC6=CN=CN6)CC7=CC=CC=C7)CCC(=O)N

InChI

InChI=1S/C64H78N14O14S2/c1-3-35(2)54-63(90)70-45(22-23-53(66)81)56(83)71-46(25-37-14-8-5-9-15-37)57(84)73-48(28-40-30-67-34-69-40)59(86)72-47(27-39-29-68-44-17-11-10-16-42(39)44)58(85)77-52(61(88)74-49(64(91)92)26-38-18-20-41(80)21-19-38)33-94-93-32-51(62(89)75-50(31-79)60(87)78-54)76-55(82)43(65)24-36-12-6-4-7-13-36/h4-21,29-30,34-35,43,45-52,54,68,79-80H,3,22-28,31-33,65H2,1-2H3,(H2,66,81)(H,67,69)(H,70,90)(H,71,83)(H,72,86)(H,73,84)(H,74,88)(H,75,89)(H,76,82)(H,77,85)(H,78,87)(H,91,92)/t35-,43-,45-,46-,47-,48-,49-,50-,51+,52-,54-/m0/s1

InChIKey

GQWNXKZRPOGBFR-VHSSKWHSSA-N

Compound name

(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S)-16-(3-amino-3-oxopropyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-19-[(2S)-butan-2-yl]-22-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16133970