CDK 2/12/10,15:28 75 78 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8591 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5736 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0025 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8591 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 -0.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 0.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -3.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -4.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 -3.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -3.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -2.3106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -2.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5937 -2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 -1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 -0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 -2.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 -1.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9476 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7761 -2.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -2.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 2 2 0 0 0 0 32 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 3 6 2 0 0 0 0 2 6 1 0 0 0 0 7 8 1 0 0 0 0 28 7 1 0 0 0 0 9 8 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 69 1 1 0 0 0 16 10 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 37 20 1 0 0 0 0 21 20 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 6 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 26 23 1 0 0 0 0 23 36 2 0 0 0 0 25 38 1 1 0 0 0 25 39 1 0 0 0 0 26 34 1 0 0 0 0 26 32 1 1 0 0 0 34 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 6 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 42 37 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 49 2 0 0 0 0 51 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 50 54 1 0 0 0 0 50 55 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 57 1 0 0 0 0 55 56 2 0 0 0 0 58 57 1 0 0 0 0 58 59 1 6 0 0 0 58 60 1 0 0 0 0 59 63 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 63 64 2 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 M CHG 1 15 -1 M CHG 1 19 1 M CHG 1 62 -1 M CHG 1 74 1 M END > CHEBI:58506 > Ile(5)-angiotensin II dizwitterion > An amino acid zwitterion that is the dizwitterionic form of Ile5-angiotensin II having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. > 3 > angiotensin II > C50H71N13O12 > 1046.17860 > 1045.53451 > 0 > CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC([O-])=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C([O-])=O > InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 > CZGUSIXMZVURDU-JZXHSEFVSA-N $$$$