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calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoic acid; (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]methanone
calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoic acid; (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-piperidin-1-yl]methanone
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Descriptors Computed from Structure
Canonical SMILES:
CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Ca+2]
Isomeric SMILES
C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Ca+2]
InChI
InChI=1S/C28H38F3N5O2.C10H16N2O8.Ca/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h6-9,18-19,24H,10-17H2,1-5H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;;+2/t19-,24-;;/m0../s1
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- 2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-3-oxidanyl-2-[[(2S)-1-[(2S)-pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]ethanoic acid
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- (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid
