Sdf-1.beta.t nal(70)

Structural Information

Molecular Formula

C₁₃₅H₂₁₃N₃₃O₃₂S

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC6=CC=CC=C6C=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)O)N

InChI

InChI=1S/C135H213N33O32S/c1-13-76(9)111(143)131(196)166-104(71-110(176)177)133(198)168-61-30-41-105(168)130(195)156-91(39-23-28-59-140)118(183)160-98(64-74(5)6)123(188)151-90(38-22-27-58-139)117(182)164-102(69-83-72-147-86-34-18-17-33-85(83)86)129(194)167-112(77(10)14-2)132(197)157-93(48-51-106(141)170)120(185)154-95(50-53-109(174)175)122(187)162-100(67-79-43-46-84(169)47-44-79)127(192)161-99(65-75(7)8)124(189)155-94(49-52-108(172)173)121(186)149-87(35-19-24-55-136)114(179)148-78(11)113(178)159-97(63-73(3)4)125(190)165-103(70-107(142)171)128(193)153-88(36-20-25-56-137)115(180)150-92(40-29-60-146-135(144)145)119(184)163-101(68-80-42-45-81-31-15-16-32-82(81)66-80)126(191)152-89(37-21-26-57-138)116(181)158-96(134(199)200)54-62-201-12/h15-18,31-34,42-47,66,72-78,87-105,111-112,147,169H,13-14,19-30,35-41,48-65,67-71,136-140,143H2,1-12H3,(H2,141,170)(H2,142,171)(H,148,179)(H,149,186)(H,150,180)(H,151,188)(H,152,191)(H,153,193)(H,154,185)(H,155,189)(H,156,195)(H,157,197)(H,158,181)(H,159,178)(H,160,183)(H,161,192)(H,162,187)(H,163,184)(H,164,182)(H,165,190)(H,166,196)(H,167,194)(H,172,173)(H,174,175)(H,176,177)(H,199,200)(H4,144,145,146)/t76-,77-,78-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,111-,112-/m0/s1

InChIKey

NFXYNQQKZFQDLT-NPPJIKSZSA-N

Compound name

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16131980