Ketcher 12121614342D 1 1.00000 0.00000 0 32 34 0 1 0 999 V2000 9.7828 -17.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -3.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1129 -3.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -6.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8449 -4.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -16.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -6.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9789 -5.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6488 -15.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -17.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -15.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6488 -17.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7828 -16.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -14.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -5.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -14.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -14.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -4.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -13.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -13.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -12.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -5.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1129 -4.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -6.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -7.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -11.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -8.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -8.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -9.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5148 -9.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -9.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3808 -10.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 18 2 1 1 0 0 3 23 2 0 0 0 4 24 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 15 7 1 1 0 0 7 24 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 10 12 1 0 0 0 11 14 1 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 15 18 1 0 0 0 15 23 1 0 0 0 16 19 1 0 0 0 17 20 2 0 0 0 18 22 1 0 0 0 19 21 2 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 24 25 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 32 3 0 0 0 27 30 1 0 0 0 28 31 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 M END > CHEBI:134107 > CHIR-090 > An L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide. > 3 > N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide > C24H27N3O5 > 437.489 > 437.19507 > 0 > O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3 > InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1 > FQYBTYFKOHPWQT-VGSWGCGISA-N > 18777591 > PMC3197220 > 17335290; 18025458; 20516283; 21171638; 22024823; 26833150; 27330072; 27526195 $$$$