Cdr3.lin(82-89)

Structural Information

Molecular Formula

C₆₆H₉₁N₁₃O₂₂S₃

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC3=CC=CC=C3)N

InChI

InChI=1S/C66H91N13O22S3/c1-5-33(4)54(79-60(94)43(26-35-11-15-37(80)16-12-35)72-62(96)46(29-102)75-55(89)39(67)25-34-9-7-6-8-10-34)65(99)77-48(31-104)61(95)70-42(21-24-51(85)86)58(92)78-53(32(2)3)64(98)71-41(20-23-50(83)84)56(90)73-44(28-52(87)88)59(93)69-40(19-22-49(68)82)57(91)76-47(30-103)63(97)74-45(66(100)101)27-36-13-17-38(81)18-14-36/h6-18,32-33,39-48,53-54,80-81,102-104H,5,19-31,67H2,1-4H3,(H2,68,82)(H,69,93)(H,70,95)(H,71,98)(H,72,96)(H,73,90)(H,74,97)(H,75,89)(H,76,91)(H,77,99)(H,78,92)(H,79,94)(H,83,84)(H,85,86)(H,87,88)(H,100,101)/t33-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,53-,54-/m0/s1

InChIKey

PRAZENSHZWQRLN-XVBGTMCGSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16133971