Ketcher 04031812052D 1 1.00000 0.00000 0 33 34 0 1 0 999 V2000 12.0381 -4.0718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9041 -4.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9040 -5.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7700 -6.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7699 -7.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6359 -7.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6358 -8.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4973 -5.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4972 -4.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -6.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0951 -6.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0951 -7.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2291 -7.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 -7.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2291 -5.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6314 -4.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -4.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2291 -4.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3632 -3.1597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1722 -2.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8634 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 -2.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0381 -3.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9041 -2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7675 -4.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 -5.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5074 -9.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7697 -9.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7773 -4.0725 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 13.7816 -3.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6411 -4.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 10 8 1 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 14 13 1 0 0 0 10 14 2 0 0 0 10 15 1 0 0 0 11 15 2 0 0 0 9 16 1 1 0 0 18 17 2 0 0 0 19 17 1 0 0 0 20 21 1 0 0 0 20 19 1 0 0 0 21 22 1 0 0 0 19 23 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 1 1 0 0 0 20 24 1 1 0 0 16 26 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 7 29 1 0 0 0 7 30 2 0 0 0 2 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > CHEBI:42142 > Ac-(D)Phe-Pro-boroArg-OH > A C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. > 3 > acetylphenylalanyl-prolyl-boroarginine > N-acetyl-D-phenylalanyl-N-[(1R)-1-borono-4-carbamimidamidobutyl]-L-prolinamide > C21H33BN6O5 > 460.336 > 460.26055 > 0 > N([C@@H](CCCNC(N)=N)B(O)O)C(=O)[C@@H]1CCCN1C([C@@H](CC2=CC=CC=C2)NC(C)=O)=O > InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1 > FXFYPTZERULUBS-SQNIBIBYSA-N > 130982-43-3 > 24287151 > 130982-43-3 > DP7 $$$$