BW9

Chromium Protoporphyrin IX

Created:	2019-03-19
Last modified:	2020-03-18

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1 entries where BW9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	1
Bond Count	82
Aromatic Bond Count	5

2D diagram of BW9

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Chemical Component Summary
Name	Chromium Protoporphyrin IX
Formula	C₃₄ H₃₂ Cr N₄ O₄
Molecular Weight	612.638
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C
Canonical SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Cr]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C
InChI	InChI	1.03	InChI=1S/C34H34N4O4.Cr/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey	InChI	1.03	QHVIRYFVPKUVCD-RGGAHWMASA-L

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.