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SHN : Summary
Code ![](/pdbe/static/images/help.png)
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SHN
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C42 H46 N4 O16
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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862.832 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O |
SMILES
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CACTVS |
3.385 |
C[C]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/cc(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KWIZRXMMFRBUML-OWSSXZAMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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108 (62 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-21
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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