InChI=1S/C79H116N22O17/c1-11-44(9)64(99-71(110)56(30-47-22-24-51(102)25-23-47)94-73(112)62(42(5)6)97-67(106)53(20-16-26-86-79(81)82)90-66(105)52(80)34-61(103)104)75(114)95-58(32-49-36-84-39-88-49)77(116)101-27-17-21-60(101)72(111)93-55(29-46-18-14-13-15-19-46)68(107)92-57(31-48-35-83-38-87-48)69(108)91-54(28-41(3)4)70(109)98-63(43(7)8)74(113)100-65(45(10)12-2)76(115)96-59(78(117)118)33-50-37-85-40-89-50/h13-15,18-19,22-25,35-45,52-60,62-65,102H,11-12,16-17,20-21,26-34,80H2,1-10H3,(H,83,87)(H,84,88)(H,85,89)(H,90,105)(H,91,108)(H,92,107)(H,93,111)(H,94,112)(H,95,114)(H,96,115)(H,97,106)(H,98,109)(H,99,110)(H,100,113)(H,103,104)(H,117,118)(H4,81,82,86)/t44-,45-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-,64-,65-/m0/s1

【InChIKey】

InChIKey=LNAACUNIBFSGKG-NIHJDLRZSA-N

【SMILES】

CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc5c[nH]cn5)C(=O)O)NC(=O)[C@H](Cc6ccc(cc6)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)N

【MOL File】

ANGIOTENSINOGEN (1-1….mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:21

H bond acceptor:39

XLogP3:-4.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

4CML File

ANGIOTENSINOGEN (1-13) (HUMAN).cml

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82048-97-3 ANGIOTENSINOGEN (1-13) (HUMAN)

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】