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1CP : Summary
Code
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1CP
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One-letter code
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X
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Molecule name
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COPROPORPHYRINOGEN I
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Systematic names
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Formula
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C36 H44 N4 O8
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Formal charge
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0
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Molecular weight
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660.757 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C |
SMILES
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CACTVS |
3.370 |
Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C |
Canonical SMILES
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CACTVS |
3.370 |
Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C |
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IUPAC InChI | InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) |
IUPAC InChI key | WIUGGJKHYQIGNH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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92 (48 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2003-10-14
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Last modified at
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2014-03-04
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Status
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Released
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Obsoleted
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Not Assigned
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