|
OBV : Summary
Code
|
OBV
|
One-letter code
|
X
|
Molecule name
|
12,18-DIDECARBOXY-SIROHEME
|
Systematic names
|
|
Formula
|
C40 H44 Fe N4 O12
|
Formal charge
|
2
|
Molecular weight
|
828.642 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O |
SMILES
|
CACTVS |
3.385 |
Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)[C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C7=C4)CCC(O)=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(=O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](CCC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[C@](C)(CC(O)=O)C7=C4)CCC(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)CC(=O)O |
|
IUPAC InChI | InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+4/p-2/t23-,24-,39-,40-;/m0./s1 |
IUPAC InChI key | IWKGTOOPBQHBLV-XOLYYWOLSA-L |
|
wwPDB Information |
Atom count
|
101 (57 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-05-23
|
Last modified at
|
2019-09-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|