6992140 -OEChem-10051720473D 43 44 0 1 0 0 0 0 0999 V2000 1.9416 2.4820 -1.8898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 1.9525 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 3.5182 -0.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 0.9884 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 -1.2548 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 1.4706 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -1.1019 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -1.6533 -0.8036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 1.2745 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 2.1849 0.4479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8204 0.1158 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -1.1510 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 -1.9078 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 0.5900 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 0.1348 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3545 0.5164 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 1.4156 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -0.2531 -0.7041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0087 -1.7461 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 2.7940 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -3.2353 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -3.0731 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -3.8045 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 -0.2568 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 0.8955 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 1.8621 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 3.0185 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 0.9790 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 1.0444 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.4136 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 1.5371 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 0.0663 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 0.9020 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -1.3835 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 0.1757 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 -1.1963 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -3.8054 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.5375 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -4.8339 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -2.0795 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -2.1815 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 2.8969 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1795 0.9779 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 42 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 43 1 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 18 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > DB05475 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CATMPQFFVNKDEY-YPMHNXCESA-N/SDF?record_type=3d > N[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(O)=O > InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 > CATMPQFFVNKDEY-YPMHNXCESA-N > C16H19N3O5 > 333.3392 > 333.132470733 > 6 > 43 > -1.0042619419215222 > 33.35597039332252 > 1 > 5 > 0 > 0 > (2R)-2-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid > -1.39 > -2.0427799558710786 > -2.98 > 0 > -1 > 2 > -1 > 4.03776060707125 > 1.975530640463658 > 9.312076211083765 > 145.51 > 84.29060000000001 > 8 > 1 > 3.47e-01 g/l > tetrahydrofolic acid > 0 $$$$