Gallium ga 68 nodaga-cbp8

Structural Information

Molecular Formula

C₁₅₇H₂₁₃N₃₇O₄₃S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CCC(C(=O)O)N6CCN(CCN(CC6)CC(=O)O)CC(=O)O)NC(=O)CNC(=O)CCC(C(=O)O)N7CCN(CCN(CC7)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N[C@@H](CC9=CC=C(C=C9)C1=CC=CC=C1)C(=O)N)CC1=CC=C(C=C1)O)CC1=CNC=N1)CC1=CNC=N1)CC1=CC=CC=C1)CCCCNC(=O)CCC(C(=O)O)N1CCN(CCN(CC1)CC(=O)O)CC(=O)O)[C@@H](C)O)O

InChI

InChI=1S/C157H213N37O43S2/c1-92(2)66-112(142(219)174-113(68-97-29-35-105(197)36-30-97)143(220)172-111(139(158)216)67-96-27-33-100(34-28-96)99-20-9-6-10-21-99)173-149(226)120-87-238-239-88-121(182-148(225)117(73-103-77-160-90-168-103)177-145(222)115(71-101-75-164-108-23-12-11-22-107(101)108)176-140(217)109(170-130(203)80-166-128(201)44-41-125(157(236)237)193-64-58-189(85-135(212)213)52-53-190(59-65-193)86-136(214)215)24-13-16-46-163-129(202)79-165-127(200)43-40-124(156(234)235)192-62-56-187(83-133(208)209)50-51-188(57-63-192)84-134(210)211)150(227)183-138(94(4)196)153(230)184-137(93(3)195)152(229)171-110(25-14-15-45-162-126(199)42-39-123(155(232)233)191-60-54-185(81-131(204)205)48-49-186(55-61-191)82-132(206)207)141(218)180-119(70-95-18-7-5-8-19-95)154(231)194-47-17-26-122(194)151(228)179-118(74-104-78-161-91-169-104)147(224)178-116(72-102-76-159-89-167-102)146(223)175-114(144(221)181-120)69-98-31-37-106(198)38-32-98/h5-12,18-23,27-38,75-78,89-94,109-125,137-138,164,195-198H,13-17,24-26,39-74,79-88H2,1-4H3,(H2,158,216)(H,159,167)(H,160,168)(H,161,169)(H,162,199)(H,163,202)(H,165,200)(H,166,201)(H,170,203)(H,171,229)(H,172,220)(H,173,226)(H,174,219)(H,175,223)(H,176,217)(H,177,222)(H,178,224)(H,179,228)(H,180,218)(H,181,221)(H,182,225)(H,183,227)(H,184,230)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,232,233)(H,234,235)(H,236,237)/t93-,94-,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123?,124?,125?,137+,138+/m1/s1

InChIKey

CWIIEQJOCOBAFQ-FRBRQHAGSA-N

Compound name

5-[4-[(3S,6S,9S,12S,15R,20R,23S,26S,29S,32S)-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-benzyl-15-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis[[2-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-9,12-bis[(1R)-1-hydroxyethyl]-23-[(4-hydroxyphenyl)methyl]-26,29-bis(1H-imidazol-4-ylmethyl)-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontan-6-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

Related CIDs

• CID 138756733