Marvin 07141012052D 64 66 0 0 1 0 999 V2000 14.1967 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1967 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7677 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7677 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4822 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4822 -3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -4.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 -4.7580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3377 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 -5.1705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3377 -3.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -4.7580 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0521 -5.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -5.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -5.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 -5.9955 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.9112 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1967 -5.1705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4823 -4.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7678 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9112 -3.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1967 -5.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0534 -4.7580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6245 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 -5.1705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6245 -3.9331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9100 -5.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0534 -3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9112 -2.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3390 -5.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6245 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7678 -5.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6256 -5.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9112 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4823 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4823 -7.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0545 -5.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3401 -4.7580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3401 -3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0546 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8083 -3.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3603 -3.2430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9478 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1408 -2.7001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7690 -4.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7220 -6.4805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0545 -5.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3871 -6.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6420 -7.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4670 -7.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5066 -6.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1197 -6.7776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6781 -5.4185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7666 -3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -3.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -2.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1955 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 -1.0456 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9100 -1.0456 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 58 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 2 0 0 0 0 55 56 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 M CHG 4 15 -1 19 1 56 -1 63 1 M END > CHEBI:58922 > Ile(5)-angiotensin II (1-7) dizwitterion > Dizwitterionic form of Ile5-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. > 3 > angiotensin-(1-7) > C41H62N12O11 > 899.00480 > 898.46610 > 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-])=O > InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 > PVHLMTREZMEJCG-GDTLVBQBSA-N > PMC7122233 $$$$