176873 -OEChem-11201922253D 82 83 0 1 0 0 0 0 0999 V2000 0.9549 -0.0226 -2.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 1.6314 -1.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.8992 1.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -1.2437 2.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -2.7699 -1.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -5.6922 0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -5.2438 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 1.4627 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 0.1565 -0.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 -0.5017 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -3.0417 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -3.3955 0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 0.1772 0.7258 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3184 -0.0844 0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2581 0.7582 2.5347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 1.8908 -0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6511 2.9267 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 0.9231 0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4321 0.6079 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 -1.1672 -0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6667 1.3981 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 3.3748 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 4.1267 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.2117 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 1.6365 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 1.0832 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.3416 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -2.0731 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -2.8791 0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0724 3.1102 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -1.4670 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -0.3579 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -3.7505 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -3.8933 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -3.2789 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 3.5808 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 4.0042 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 4.9453 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 5.3685 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 -4.9526 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 5.8391 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1090 0.2657 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 2.3643 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 2.5215 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 1.0756 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -1.4436 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 3.8211 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 4.1294 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 2.5487 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 4.8950 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 3.8610 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 4.5840 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 0.6856 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -2.2478 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -0.8840 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 1.4940 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 1.1891 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 0.1203 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 1.8429 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 0.9755 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -0.7902 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 -0.6937 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 0.6943 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -2.8342 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 0.2545 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -1.3865 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -3.1205 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -4.0961 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 -3.1746 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -3.7859 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -3.9757 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -4.8822 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 2.8940 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 3.6656 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 5.3116 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 6.0654 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 6.9015 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7564 -6.4838 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1844 0.0302 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3918 -0.4678 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 0.8361 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4556 1.0592 3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 21 2 0 0 0 0 3 28 2 0 0 0 0 4 31 2 0 0 0 0 5 35 2 0 0 0 0 6 40 1 0 0 0 0 6 78 1 0 0 0 0 7 40 2 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 53 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 10 61 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 67 1 0 0 0 0 12 29 1 0 0 0 0 12 35 1 0 0 0 0 12 70 1 0 0 0 0 13 32 1 0 0 0 0 13 42 2 0 0 0 0 14 42 1 0 0 0 0 14 79 1 0 0 0 0 14 80 1 0 0 0 0 15 42 1 0 0 0 0 15 81 1 0 0 0 0 15 82 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 40 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 41 2 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > DB11890 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMLYAMJWYAIXIA-VWNVYAMZSA-N/SDF?record_type=3d > CC(C)[C@@H]1N(C)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O > InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1 > AMLYAMJWYAIXIA-VWNVYAMZSA-N > C27H40N8O7 > 588.666 > 588.30199566 > 10 > 82 > 59.80167627525174 > 0 > 8 > 0 > 0 > 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid > -0.96 > -3.6810706207357833 > -3.61 > 0 > 2 > 0 > 10.61911799765917 > 3.5854800014828627 > 12.018206855943424 > 235.90999999999997 > 159.96560000000005 > 9 > 0 > 1.44e-01 g/l > 4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid > 0 $$$$