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0CA : Summary
Code ![](/pdbe/static/images/help.png)
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0CA
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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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1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-2-(propan-2-yl)-1H-indole-4-carboxylic 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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C31 H35 N5 O3
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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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525.641 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 |
O=C(O)c2cc(OC1CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(=[N@H])N)ccc4cc5)C(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
[H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WBDOXNXLJBVELO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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74 (39 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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2011-12-04
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Last modified at ![](/pdbe/static/images/help.png)
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2012-11-16
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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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