Ketcher 04062110382D 1 1.00000 0.00000 0 38 40 0 1 0 999 V2000 19.6685 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6685 -11.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8026 -10.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8026 -12.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9368 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9368 -11.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0710 -12.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0709 -13.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0710 -10.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2051 -10.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3393 -10.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2051 -11.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4735 -10.9913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -10.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -9.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7419 -10.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8761 -10.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0103 -10.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1445 -10.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0102 -11.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1445 -9.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2786 -10.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 -10.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4129 -9.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5470 -10.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -10.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0103 -8.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1149 -7.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9237 -9.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0927 -7.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5927 -8.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4459 -7.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7549 -6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4017 -6.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7328 -6.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -10.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 -9.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -10.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 21 1 1 0 0 19 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 21 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 28 32 1 0 0 0 28 30 2 0 0 0 32 33 2 0 0 0 30 34 1 0 0 0 33 35 1 0 0 0 34 35 2 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > CHEBI:167893 > SID 26681509 > A carbohydrazide that is L-tryptophan in which the amino and carboxy groups are substituted by tert-butoxycarbonyl and 2-({[2-(2-ethylanilino)-2-oxoethyl]sulfanyl}carbonyl)hydrazinyl groups, respectively. It is a potent and reversible inhibitor of human cathepsin L (IC50 = 56 nM). > 3 > tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate; SID26681509; S-[2-(2-ethylanilino)-2-oxoethyl] 2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]hydrazine-1-carbothioate; N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophan-2-[[[2-[(2-ethylphenyl)amino]-2-oxoethyl]thio]carbonyl]hydrazide > S-[2-(2-ethylanilino)-2-oxoethyl] 2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]hydrazinecarbothioate > C27H33N5O5S > 539.650 > 539.22024 > 0 > CCC1=C(NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)OC(C)(C)C)C=CC=C1 > InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1 > OTIWAYTTYNFEKL-QFIPXVFZSA-N > 958772-66-2 > 18060772; 18403718; 18499453; 22589721; 26349060; 33774649 $$$$